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library match to a polyunsaturated fatty acyl-adenine dinucleotide conjugate; observed spectral features are dominated by long-chain alkane/lipid character

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Nr. rezultat: 20260116120150787369009 Proprietar: Admin Comentarii: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20260116120150787369009 Date: Reported by: FTIR.fun Contact: [email protected]

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Top 15 candidates

Reference library candidates

Rank Match % Compound Name Formula / SMILES Library preview Action
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Based on the library matches and evidence above.

Conclusion

library match to a polyunsaturated fatty acyl-adenine dinucleotide conjugate; observed spectral features are dominated by long-chain alkane/lipid character

Library direction
Încredere generală
#17980 Initial rank 1 Current rank 1
Conclusion
  1. A related literature source also assigns 1460 cm⁻¹ to aromatic ring stretch [3]; while that assignment is not primary here, it indicates the band’s potential multiplicity and does not contradict the dominant alkyl interpretation.
  2. The strong pair at 2926 and 2858 cm⁻¹ is assigned to asymmetric and symmetric CH₂ stretching vibrations of long alkyl chains, consistent with the fatty acyl moiety of the library candidate and with direct literature assignments of similar bands to lipid alkyl chains [2,4].
  3. Related literature fragments consistently identify the 2926/2858 cm⁻¹ pair as CH₂ stretches of lipid alkyl chains and note the absence of carbonyl, hydroxyl, or other functional group absorptions, in agreement with the present spectrum.
Evidence & interpretation
Evidence

Key evidence

Potrivire principală din bibliotecă
[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-tetratriaconta-16,19,22,25,28-pentaenoylsulfanylethylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate #17980
Limitations

Evidence that limits the conclusion

  • The library candidate contains amide, ester, phosphate, and hydroxyl groups, yet the spectrum shows no amide I (~1650 cm⁻¹), amide II (~1550 cm⁻¹), phosphate (~1200–1000 cm⁻¹), or broad O–H/N–H stretching absorptions.
  • Such missing features are inconsistent with an intact, pure compound, suggesting that the sample may consist mainly of the fatty acyl portion, that the polar groups are present at low concentration, or that the measurement window excluded their signatures.
  • The 1460 cm⁻¹ band could also contain a contribution from aromatic C=C stretching, as noted by one literature assignment [3]; however, no aromatic C–H stretches (>3000 cm⁻¹) are observed, making a purely aromatic origin unlikely.
  • The exact identity of the material remains uncertain without full mid-IR coverage (especially the fingerprint region) and without independent verification of the nucleotide and polar functionalities.
Recommendation

Suggested next verification

  • Acquire data over the extended range 4000–400 cm⁻¹ to detect potential phosphate, amide, and fingerprint bands.
  • Compare the spectrum with a certified reference sample of the candidate nucleotide-lipid conjugate.
  • Perform confirmatory analysis using mass spectrometry and/or ¹H/¹³C NMR to verify the structure and composition of the sample.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 ★ 2926 1.00 Atribuire susținută de literatură Banda la 2926 cm-1 este atribuită lui lipid alkane CH2 stretching bands[5][6]. [5], [6] Încredere LLM
2 ★ 2858 0.71 Atribuire susținută de literatură Banda la 2858 cm-1 este atribuită lui lipid alkane CH2 stretching bands[5][6]. [5], [6] Încredere LLM
3 ★ 1460 0.39 Atribuire susținută de literatură Banda la 1460 cm-1 este atribuită lui alkyl C-H vibration[4]. [4] Încredere LLM
4 ★ 1376 0.20 Atribuire susținută de literatură Banda la 1376 cm-1 este atribuită lui alkyl C-H vibration[3]. [3] Încredere LLM
Literature

References

No. Title DOI Page
[1] Rehman 等 - 2018 - Development of niosomal formulations loaded with c 10.4314/tjpr.v17i8.1 4
[2] Matwijczuk 等 - 2018 - Spectroscopic studies of the quality of WCO (Waste 10.1051/bioconf/20181002019 7
[3] Xu 等 - 2021 - A Rapid Method for the Determination of SBS Conten 10.3390/app112210911 9
[4] Varol 和 Mutlu - 2023 - TGA-FTIR Analysis of Biomass Samples Based on the 10.3390/en16093674 7
[5] Mlinaric 等 - 2020 - The Effect of Light on Antioxidant Properties and 10.3390/app10175731 9
[6] Depciuch 等 - 2020 - Similarities in the General Chemical Composition o 10.3390/ijms21051826 5
Appendix

Sample information and raw spectrum

Original uploaded spectrum for reference and verification.

Baseline correction method: Asymmetric Least Squares Smoothing

The wavelength range for analysis(cm-1): N/A

Raw spectrum without baseline correction or other processing:

Sample spectrum image
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