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cis-10,13,16-Docosatrienoic acid, methyl ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 Raman

cis-10,13,16-Docosatrienoic acid, methyl ester
SpectraBase Compound ID A9f9yvJQYfM
InChI InChI=1S/C23H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h7-8,10-11,13-14H,3-6,9,12,15-22H2,1-2H3/b8-7-,11-10-,14-13-
InChIKey LOXBLOUMQIQCNL-JPFHKJGASA-N
Mol Weight 348.6 g/mol
Molecular Formula C23H40O2
Exact Mass 348.302831 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID 6q5lD2IXdaE
Name cis-10,13,16-Docosatrienoic acid, methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 348.302830526 u
Formula C23H40O2
InChI InChI=1S/C23H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h7-8,10-11,13-14H,3-6,9,12,15-22H2,1-2H3/b8-7-,11-10-,14-13-
InChIKey LOXBLOUMQIQCNL-JPFHKJGASA-N
Molecular Weight 348.571 g/mol
SMILES CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC
Spectrum/Structure Validation Score (Raman) 0.9889