| SpectraBase Compound ID | INyWgSa4R3Z |
|---|---|
| InChI | InChI=1S/C26H42O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h16,18-23H,5-15H2,1-4H3,(H,28,29)/t16-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 |
| InChIKey | FCQRLHQHKFKTQE-HCTDMSSWSA-N |
| Mol Weight | 418.6 g/mol |
| Molecular Formula | C26H42O4 |
| Exact Mass | 418.30831 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DBbDNv8rirq |
|---|---|
| Name | Lithocholic acid 3-acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 418.308309828 u |
| Formula | C26H42O4 |
| InChI | InChI=1S/C26H42O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h16,18-23H,5-15H2,1-4H3,(H,28,29)/t16-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 |
| InChIKey | FCQRLHQHKFKTQE-HCTDMSSWSA-N |
| Molecular Weight | 418.618 g/mol |
| SMILES | [C@@]1(CC[C@]2([C@@](C1)(CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2([C@@](CCC(O)=O)(C)[H])[H])[H])C)[H])[H])[H])C)(OC(C)=O)[H] |