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Secoisolenderenolide

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

Secoisolenderenolide
SpectraBase Compound ID 6YmqcrMgDMS
InChI InChI=1S/C22H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26-3)21(24)19(2)23/h12-13,18,21,24H,4-11,14-17H2,1-3H3/b13-12-,20-18+/t21-/m1/s1
InChIKey JDKHCDACKNEUGW-PDEJKTNGSA-N
Mol Weight 366.5 g/mol
Molecular Formula C22H38O4
Exact Mass 366.27701 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Dfq6t61SDAq
Name Secoisolenderenolide
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 366.277009700 u
Formula C22H38O4
InChI InChI=1S/C22H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26-3)21(24)19(2)23/h12-13,18,21,24H,4-11,14-17H2,1-3H3/b13-12-,20-18+/t21-/m1/s1
InChIKey JDKHCDACKNEUGW-PDEJKTNGSA-N
Molecular Weight 366.542 g/mol
SMILES COC(\C([C@](O)(C(=O)C)[H])=C\CCCC\C=C/CCCCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.874416