| SpectraBase Compound ID | 92zDDIxwVL1 |
|---|---|
| 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-YUHQMJTESA-N |
| Mol Weight | 415.7 g/mol |
| Molecular Formula | C28H49NO |
| Exact Mass | 415.381415 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 24IWcEPzcSq |
|---|---|
| Name | 5-Alpha-cholestan-3-one, 1MEOX |
| Comments | Derivatization type: 1 MEOX (mass: 415.381); CC-BY: Oliver Fiehn, University of California, Davis; MoNA-ID: FiehnLib000382; 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-YUHQMJTESA-N |
| Molecular Weight | 415.706 g/mol |
| SMILES | CC(C)CCC[C@@](C)([C@]1(CC[C@]2([C@@]3(CC[C@]4(C\C(CC[C@]4(C)[C@]3(CC[C@]12C)[H])=N\OC)[H])[H])[H])[H])[H] |
| SPLASH | splash10-054o-3920000000-d5734b21069b7269b4d0 |
| Source of Spectrum | FM-2019-382-0 |
| Synonyms | 5alpha-Cholestan-3-one, 1MEOX 5alpha-Cholestanone, 1MEOX 5alpha-Cholestane-3-one, 1MEOX 3-Keto-5alpha-cholestane, 1MEOX 5-Alpha-Cholestan-3-one, 1MEOX C8128_SIGMA, 1MEOX (5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one, 1MEOX (5S,8R,9S,10S,13R,14S,17R,E)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)hexadecahydro-3H-cyclopenta[a]phenanthren-3-one O-methyl oxime |
| Wiley ID | 1818069 |