| SpectraBase Compound ID | GMqjSc95ikE |
|---|---|
| InChI | InChI=1S/C28H48O4/c1-17(7-10-24(31)32-26(2,3)4)20-8-9-21-25-22(12-14-28(20,21)6)27(5)13-11-19(29)15-18(27)16-23(25)30/h17-23,25,29-30H,7-16H2,1-6H3/t17-,18+,19-,20-,21+,22+,23-,25+,27+,28-/m1/s1 |
| InChIKey | UUNAJEAJCKMOKU-OLZUBPPLSA-N |
| Mol Weight | 448.7 g/mol |
| Molecular Formula | C28H48O4 |
| Exact Mass | 448.35526 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 3d3QgAHpbi4 |
|---|---|
| Name | (t-butyl-chemodeoxy)-cholate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C28H48O4 |
| InChI | InChI=1S/C28H48O4/c1-17(7-10-24(31)32-26(2,3)4)20-8-9-21-25-22(12-14-28(20,21)6)27(5)13-11-19(29)15-18(27)16-23(25)30/h17-23,25,29-30H,7-16H2,1-6H3/t17-,18+,19-,20-,21+,22+,23-,25+,27+,28-/m1/s1 |
| InChIKey | UUNAJEAJCKMOKU-OLZUBPPLSA-N |
| Molecular Weight | 448.688 g/mol |
| SMILES | O[C@]1(C[C@@]2([C@@]([C@]3(CC[C@]4([C@]([C@@]3([C@@](C2)(O)[H])[H])(CC[C@@]4([C@@](CCC(OC(C)(C)C)=O)(C)[H])[H])[H])C)[H])(CC1)C)[H])[H] |
| SPLASH | splash10-0ab9-0009000000-0386f7c7a34de481351f |
| Source of Spectrum | C-121-6649-8 |
| Synonyms | t-Butyl 3.alpha.,7.alpha.-dihydroxy-5.beta.-cholan-24-oate |
| Wiley ID | 1700250 |