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Cholesta-1,4,7-trien-3-one

View entire compound with spectra: 1 MS (GC)

Cholesta-1,4,7-trien-3-one
SpectraBase Compound ID BDNpa1kBHxy
InChI InChI=1S/C27H40O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,13,15,17-19,23-25H,6-9,11-12,14,16H2,1-5H3/t19-,23-,24+,25+,26+,27-/m1/s1
InChIKey XPCUENACEMALQW-JRFVBUDKSA-N
Mol Weight 380.6 g/mol
Molecular Formula C27H40O
Exact Mass 380.307916 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID FINabnmNhvB
Name Cholesta-1,4,7-trien-3-one
Alternate Name(s) 5.beta.-cholesta-1,4,7-trien-3-one (9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C27H40O
InChI InChI=1S/C27H40O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,13,15,17-19,23-25H,6-9,11-12,14,16H2,1-5H3/t19-,23-,24+,25+,26+,27-/m1/s1
InChIKey XPCUENACEMALQW-JRFVBUDKSA-N
Molecular Weight 380.616 g/mol
SMILES C=12[C@]3([C@]([C@@]([C@@](CCCC(C)C)(C)[H])(CC3)[H])(C)CC[C@@]2([C@]2(C=CC(C=C2CC1)=O)C)[H])[H]
SPLASH splash10-05ai-0915000000-19980a14fcc123b1e079
Source of Spectrum F-47-7076-4
Wiley ID 1360017