| SpectraBase Compound ID | EOGUl6k4VIZ |
|---|---|
| InChI | InChI=1S/C30H50O5/c1-6-7-16-34-28(33)13-8-19(2)24-11-12-25-23-10-9-21-17-22(35-20(3)31)14-15-29(21,4)26(23)18-27(32)30(24,25)5/h19,21-27,32H,6-18H2,1-5H3/t19-,21-,22-,23+,24-,25+,26+,27+,29+,30-/m1/s1 |
| InChIKey | SYRWMVLNJFCFCT-RGHZRNNISA-N |
| Mol Weight | 490.7 g/mol |
| Molecular Formula | C30H50O5 |
| Exact Mass | 490.365825 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | IO468DddlcL |
|---|---|
| Name | Butyl 3.alpha.-acetoxy-12.alpha.-hydroxy-5.beta.-cholanate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C30H50O5 |
| InChI | InChI=1S/C30H50O5/c1-6-7-16-34-28(33)13-8-19(2)24-11-12-25-23-10-9-21-17-22(35-20(3)31)14-15-29(21,4)26(23)18-27(32)30(24,25)5/h19,21-27,32H,6-18H2,1-5H3/t19-,21-,22-,23+,24-,25+,26+,27+,29+,30-/m1/s1 |
| InChIKey | SYRWMVLNJFCFCT-RGHZRNNISA-N |
| Molecular Weight | 490.725 g/mol |
| SMILES | O[C@@]1([C@]2([C@]([C@@]3(CC[C@]4([C@@]([C@]3(C1)[H])(CC[C@@](OC(=O)C)(C4)[H])C)[H])[H])(CC[C@@]2([C@@](CCC(=O)OCCCC)(C)[H])[H])[H])C)[H] |
| SPLASH | splash10-0ab9-0090700000-d49a7e0819f64127f783 |
| Source of Spectrum | G-61-1075-2 |
| Wiley ID | 749149 |