| SpectraBase Compound ID | JQYrOrWiR0k |
|---|---|
| InChI | InChI=1S/C27H44O/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/h17-19,22-25H,6-16H2,1-5H3 |
| InChIKey | NYOXRYYXRWJDKP-UHFFFAOYSA-N |
| Mol Weight | 384.6 g/mol |
| Molecular Formula | C27H44O |
| Exact Mass | 384.339216 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 8P3bBZznhbs |
|---|---|
| Name | 4-Cholesten-3-one, 1TMS |
| Comments | Non-derivatized structure shown; Derivatization type: 1 TMS (mass: 456.379); CC-BY: Oliver Fiehn, University of California, Davis; MoNA-ID: FiehnLib000112; Note: The molecular formula of the structure shown is C27H44O - which differs from the formula reported for the mass spectrum (C30H52OSi) |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C30H52OSi |
| InChI | InChI=1S/C27H44O/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/h17-19,22-25H,6-16H2,1-5H3 |
| InChIKey | NYOXRYYXRWJDKP-UHFFFAOYSA-N |
| Molecular Weight | 384.648 g/mol |
| SMILES | CC(C)CCCC(C)C1CCC2C3CCC4=CC(CCC4(C)C3CCC12C)=O |
| SPLASH | splash10-0a4l-2920100000-fe28681f0cacd103f106 |
| Source of Spectrum | FM-2019-112-0 |
| Synonyms | Cholestenone, 1TMS Cholest-4-en-3-one, 1TMS 3-Oxocholest-4-ene, 1TMS 4-Cholesten-3-one, 1TMS delta-4-Cholesten-3-one, 1TMS NCIOpen2_008122, 1TMS 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, 1TMS 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one |
| Wiley ID | 1817806 |