| SpectraBase Compound ID | yq3hNQKeXL |
|---|---|
| InChI | InChI=1S/C27H45NO5/c1-16(5-8-23(31)28-15-24(32)33-4)19-6-7-20-25-21(10-12-27(19,20)3)26(2)11-9-18(29)13-17(26)14-22(25)30/h16-22,25,29-30H,5-15H2,1-4H3,(H,28,31)/t16-,17?,18-,19-,20+,21+,22-,25+,26+,27-/m1/s1 |
| InChIKey | REHGWUTXKUILCR-RKGWMKFSSA-N |
| Mol Weight | 463.7 g/mol |
| Molecular Formula | C27H45NO5 |
| Exact Mass | 463.329774 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | HhEUxk2nKDp |
|---|---|
| Name | Methyl glycochenodeoxycholate |
| Alternate Name(s) | Methyl {[(3alpha,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}acetate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C27H45NO5 |
| InChI | InChI=1S/C27H45NO5/c1-16(5-8-23(31)28-15-24(32)33-4)19-6-7-20-25-21(10-12-27(19,20)3)26(2)11-9-18(29)13-17(26)14-22(25)30/h16-22,25,29-30H,5-15H2,1-4H3,(H,28,31)/t16-,17?,18-,19-,20+,21+,22-,25+,26+,27-/m1/s1 |
| InChIKey | REHGWUTXKUILCR-RKGWMKFSSA-N |
| Molecular Weight | 463.659 g/mol |
| SMILES | O[C@@]1(CC[C@]2(C(C[C@]([C@]3([C@]4([C@@]([C@@]([C@@](CCC(NCC(=O)OC)=O)(C)[H])(CC4)[H])(CC[C@]23[H])C)[H])[H])(O)[H])C1)C)[H] |
| SPLASH | splash10-001i-0970300000-7bb71d79355baf358e3a |
| Source of Spectrum | BS-5-83-0 |
| Wiley ID | 1391333 |