| SpectraBase Compound ID | EwXYSIgKG1B |
|---|---|
| InChI | InChI=1S/C27H45NO4/c1-17(5-10-24(30)28-16-25(31)32-4)21-8-9-22-20-7-6-18-15-19(29)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-23,29H,5-16H2,1-4H3,(H,28,30)/t17-,18?,19-,20+,21-,22+,23+,26+,27-/m1/s1 |
| InChIKey | RYEWRHQKUHTLLM-KXPLNBGDSA-N |
| Mol Weight | 447.7 g/mol |
| Molecular Formula | C27H45NO4 |
| Exact Mass | 447.334859 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 2ZkkJVvJKYT |
|---|---|
| Name | Methyl glycolithocholate |
| Alternate Name(s) | Methyl {[(3alpha)-3-hydroxy-24-oxocholan-24-yl]amino}acetate 2-[[(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]acetic acid methyl ester Methyl 2-[[(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate Methyl 2-[[(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C27H45NO4 |
| InChI | InChI=1S/C27H45NO4/c1-17(5-10-24(30)28-16-25(31)32-4)21-8-9-22-20-7-6-18-15-19(29)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-23,29H,5-16H2,1-4H3,(H,28,30)/t17-,18?,19-,20+,21-,22+,23+,26+,27-/m1/s1 |
| InChIKey | RYEWRHQKUHTLLM-KXPLNBGDSA-N |
| Molecular Weight | 447.660 g/mol |
| SMILES | O[C@@]1(CC[C@]2(C(CC[C@]3([C@]4([C@@]([C@@]([C@@](CCC(NCC(=O)OC)=O)(C)[H])(CC4)[H])(CC[C@]23[H])C)[H])[H])C1)C)[H] |
| SPLASH | splash10-00lr-0790600000-48f743d5a7a0f51cd18c |
| Source of Spectrum | BS-5-87-0 |
| Wiley ID | 1386976 |