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6-BETA-HYDROXY-STIGMAST-4-EN-3-ONE;REFERENCE-13
SpectraBase Compound ID 4kX02pTdGmO
InChI InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,27-,28-,29-/m1/s1
InChIKey IWNCBADONFSAAW-NFVQQQKOSA-N
Mol Weight 428.7 g/mol
Molecular Formula C29H48O2
Exact Mass 428.365431 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1wj6Y2I2KyY
Name (6R,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C29H48O2
InChI InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,27-,28-,29-/m1/s1
InChIKey IWNCBADONFSAAW-NFVQQQKOSA-N
Molecular Weight 428.701 g/mol
SMILES O[C@]1(C=2[C@@]([C@@]3([C@]([C@@]4(CC[C@@]([C@]4(CC3)C)([C@@](CC[C@](C(C)C)(CC)[H])(C)[H])[H])[H])(C1)[H])[H])(CCC(=O)C2)C)[H]
SPLASH splash10-0ufr-0900500000-40a3deedca6e1917d98d
Source of Spectrum QA-44-324-20
Synonyms (6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-6-oxidanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Wiley ID 862431