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Pgh1, methyl ester

View entire compound with spectra: 1 FTIR

Pgh1, methyl ester
SpectraBase Compound ID 8Is3IbMsv9A
InChI InChI=1S/C22H38O4/c1-3-4-7-10-18(23)13-14-20-19(17-15-21(20)26-16-17)11-8-5-6-9-12-22(24)25-2/h13-14,17-21,23H,3-12,15-16H2,1-2H3/b14-13+
InChIKey XRRYDWRJMQPPTF-BUHFOSPRSA-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 G34MwgEBQfN
Name Pgh1, methyl ester
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/c1-3-4-7-10-18(23)13-14-20-19(17-15-21(20)26-16-17)11-8-5-6-9-12-22(24)25-2/h13-14,17-21,23H,3-12,15-16H2,1-2H3/b14-13+
InChIKey XRRYDWRJMQPPTF-BUHFOSPRSA-N
Molecular Weight 366.542 g/mol
SMILES C1C2C(CCCCCCC(OC)=O)C(C1OC2)\C=C\C(CCCCC)O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.923003