| SpectraBase Compound ID | E1CuOkC6NWy |
|---|---|
| InChI | InChI=1S/C28H47NO4/c1-18(6-11-25(31)29-16-4-5-26(32)33)22-9-10-23-21-8-7-19-17-20(30)12-14-27(19,2)24(21)13-15-28(22,23)3/h18-24,30H,4-17H2,1-3H3,(H,29,31)(H,32,33)/t18-,19-,20-,21+,22-,23+,24+,27+,28-/m1/s1 |
| InChIKey | OQXPELKQNWQUKY-CUYCEIPOSA-N |
| Mol Weight | 461.7 g/mol |
| Molecular Formula | C28H47NO4 |
| Exact Mass | 461.350509 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 61p1FJzgxee |
|---|---|
| Name | N-(4-butyric acid)lithocholylamide |
| Alternate Name(s) | 4-{[(3alpha,5beta)-3-hydroxy-24-oxocholan-24-yl]amino}butanoic acid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C28H47NO4 |
| InChI | InChI=1S/C28H47NO4/c1-18(6-11-25(31)29-16-4-5-26(32)33)22-9-10-23-21-8-7-19-17-20(30)12-14-27(19,2)24(21)13-15-28(22,23)3/h18-24,30H,4-17H2,1-3H3,(H,29,31)(H,32,33)/t18-,19-,20-,21+,22-,23+,24+,27+,28-/m1/s1 |
| InChIKey | OQXPELKQNWQUKY-CUYCEIPOSA-N |
| Molecular Weight | 461.687 g/mol |
| SMILES | O[C@@]1(CC[C@]2([C@](CC[C@]3([C@]4([C@@]([C@@]([C@@](CCC(=O)NCCCC(=O)O)(C)[H])(CC4)[H])(CC[C@]23[H])C)[H])[H])(C1)[H])C)[H] |
| SPLASH | splash10-0k92-2900600000-7345118e1f29c13dca9b |
| Source of Spectrum | O-29-335-0 |
| Wiley ID | 1390833 |