| SpectraBase Compound ID | 6B1exz62oVW |
|---|---|
| InChI | InChI=1S/C25H37FO4/c1-13(5-8-20(27)29-4)14-6-7-15-21-16(9-10-24(14,15)2)25(3)12-19-18(30-19)11-17(25)23(28)22(21)26/h13-19,21-22H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,21+,22+,24-,25-/m1/s1 |
| InChIKey | BEYATHBEVNRVJT-FZDIWRPWSA-N |
| Mol Weight | 420.6 g/mol |
| Molecular Formula | C25H37FO4 |
| Exact Mass | 420.267588 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 3tgefIFTDko |
|---|---|
| Name | 2,3a-Epoxy-7a-fluoro-5a-6-keto-cholanoate methyl ester |
| Appearance | White solid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C25H37FO4 |
| InChI | InChI=1S/C25H37FO4/c1-13(5-8-20(27)29-4)14-6-7-15-21-16(9-10-24(14,15)2)25(3)12-19-18(30-19)11-17(25)23(28)22(21)26/h13-19,21-22H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,21+,22+,24-,25-/m1/s1 |
| InChIKey | BEYATHBEVNRVJT-FZDIWRPWSA-N |
| Instrument Name | Agilent 6110 |
| Ionization Type | EI |
| Molecular Weight | 420.565 g/mol |
| SMILES | C1[C@]2([C@](C[C@@]3([C@]1(O3)[H])[H])([C@@]1([C@@]([C@@](C2=O)(F)[H])([C@]2([C@](CC1)([C@](CC2)([C@@](CCC(OC)=O)(C)[H])[H])C)[H])[H])[H])C)[H] |
| SPLASH | splash10-0002-0900300000-48c0dc5f7888d9ad644a |
| Source of Spectrum | CN103333216A |
| Wiley ID | 1847523 |