| SpectraBase Compound ID | 9XEqjkz6SQo |
|---|---|
| InChI | InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1 |
| InChIKey | WHBHBVVOGNECLV-OBQKJFGGSA-N |
| Mol Weight | 346.47 g/mol |
| Molecular Formula | C21H30O4 |
| Exact Mass | 346.214409 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 8h567BhQVsF |
|---|---|
| Name | cortexolone, 2TMS, 1MEOX |
| Comments | Non-derivatized structure shown; Derivatization type: 2 TMS (mass: 519.32); CC-BY: Oliver Fiehn, University of California, Davis; MoNA-ID: FiehnLib000840; Note: The molecular formula of the structure shown is C21H30O4 - which differs from the formula reported for the mass spectrum (C28H49NO4Si2) |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C28H49NO4Si2 |
| InChI | InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1 |
| InChIKey | WHBHBVVOGNECLV-OBQKJFGGSA-N |
| Molecular Weight | 346.467 g/mol |
| SMILES | OCC([C@]1(CC[C@]2([C@@]3(CCC4=CC(CC[C@@]4([C@]3(CC[C@]12C)[H])C)=O)[H])[H])O)=O |
| SPLASH | splash10-002f-2900000000-f54f30e76187e9793749 |
| Source of Spectrum | FM-2019-840-0 |
| Synonyms | Cortexolone, 2TMS, 1MEOX Reichstein S, 2TMS, 1MEOX Substance S, 2TMS, 1MEOX 11-Dioxycortisol, 2TMS, 1MEOX 11-Desoxycortisol, 2TMS, 1MEOX CORTODOXONE, 2TMS, 1MEOX (17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one, 2TMS, 1MEOX (8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one |
| Wiley ID | 1818514 |