RESULT PAGE

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

View the report above. Use the comments below if you need follow-up discussion.

Result No.: 20260116120150787369009 Owner: Admin Comments: 0
FTIR Analysis Report Moderate confidence

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

Sample & Measurement Parameters

Report No. 20260116120150787369009
Date
Spectral Range (cm⁻¹) N/A
Baseline AsLS baseline correction
Library match 78%

Identification Result

78%

The sample spectrum is dominated by bands indicative of a long-chain aliphatic hydrocarbon or lipid. reference library comparison returns a high-confidence match to the nucleotide-lipid conjugate [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 (93% confidence), whose structure includes a long polyunsaturated fatty acyl chain and an adenine mononucleotide. However, the observed spectrum lacks the characteristic amide, ester, phosphate, and hydroxyl bands expected for the full compound, and the conclusion is therefore limited to the hydrocarbon/lipid portion of the candidate FTIR In-Depth Interpretation was not selected for this task, so this section shows the library-search result only and no deep AI interpretation was run.

Detailed interpretation

  • Top library match: [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
  • 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.

Recommended next steps: 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.

Library Comparison

Library spectrum will appear here.

Library Search Results — Top 15 Candidates

Rank Match % Compound SMILES Spectrum No. Action
Loading library candidates...

Peak Analysis

★ = Literature-supported assignment
# Wavenumber (cm⁻¹) Absorbance Assignment Citation Assignment status
1 · 2926 1.00 - - -
2 · 2858 0.71 - - -
3 · 1460 0.39 - - -
4 · 1376 0.20 - - -

Appendix — Raw Spectrum

Raw sample spectrum
Generated by FTIR.fun — Report #20260116120150787369009
Discussion

Comments and follow-up evidence

Use this area to continue the interpretation, ask questions, or add extra verification evidence.

Submit Requirement Form