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Cholest-4-ene-3,6-dione

View entire compound with spectra: 1 FTIR, and 3 MS (GC)

Cholest-4-ene-3,6-dione
SpectraBase Compound ID FNytLLOIYT7
InChI InChI=1S/C27H42O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-18,20-23H,6-14,16H2,1-5H3
InChIKey GWOSBUGZGFVDDS-UHFFFAOYSA-N
Mol Weight 398.6 g/mol
Molecular Formula C27H42O2
Exact Mass 398.318481 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID G6YxmTwICgo
Name Cholest-4-ene-3,6-dione
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 398.318480590 u
Formula C27H42O2
InChI InChI=1S/C27H42O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-18,20-23H,6-14,16H2,1-5H3
InChIKey GWOSBUGZGFVDDS-UHFFFAOYSA-N
Molecular Weight 398.631 g/mol
SMILES CC(C)CCCC(C)C1CCC2C1(CCC1C2CC(=O)C2=CC(=O)CCC12C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.941533