| SpectraBase Spectrum ID |
B38lmfaFFyK |
| Name |
coprostan-3-one, 1MEOX |
| Alternate Name(s) |
3-Oxocholestane, 1MEOX
Coprostan-3-one, 1MEOX
Coprostanone, 1MEOX
Cholestan-3-one, 1MEOX
5beta-Cholestan-3-one, 1MEOX
3-Keto-5beta-cholestane, 1MEOX
10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one, 1MEOX
(8R,9S,10S,13R,14S,17R,Z)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)hexadecahydro-3H-cyclopenta[a]phenanthren-3-one O-methyl oxime |
| Comments |
Derivatization type: 1 MEOX (mass: 415.381); CC-BY: Oliver Fiehn, University of California, Davis; MoNA-ID: FiehnLib000684; Note: The molecular formula of the structure shown is C27H46O - which differs from the formula reported for the mass spectrum (C28H49NO) |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C28H49NO |
| InChI |
InChI=1S/C28H49NO/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29-30-6)14-16-27(21,4)26(23)15-17-28(24,25)5/h19-21,23-26H,7-18H2,1-6H3/b29-22-/t20-,21?,23+,24-,25+,26+,27+,28-/m1/s1 |
| InChIKey |
CHNBWGCZJBZRBU-WRYOVBJMSA-N |
| Molecular Weight |
415.706 g/mol |
| SMILES |
C1\C(CC2CC[C@]3([C@@]4(CC[C@@]([C@]4(CC[C@@]3([C@]2(C1)C)[H])C)([C@@](CCCC(C)C)(C)[H])[H])[H])[H])=N\OC |
| SPLASH |
splash10-052g-4900000000-a925f69f5bcd1fea729f |
| Source of Spectrum |
FM-2019-684-0 |
| Wiley ID |
1818362 |
