| SpectraBase Compound ID | JbkW6L528vC |
|---|---|
| InChI | InChI=1S/C31H47NO4/c1-19(9-12-28(36)32-18-20-7-5-4-6-8-20)23-10-11-24-29-25(17-27(35)31(23,24)3)30(2)14-13-22(33)15-21(30)16-26(29)34/h4-8,19,21-27,29,33-35H,9-18H2,1-3H3,(H,32,36)/t19-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 |
| InChIKey | DRESLENCCSHVNH-WTZIRUNOSA-N |
| Mol Weight | 497.7 g/mol |
| Molecular Formula | C31H47NO4 |
| Exact Mass | 497.350509 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 6I7gkziWjn1 |
|---|---|
| Name | Cholic acid N-benzylamide |
| Alternate Name(s) | (3alpha,5beta,7alpha,12alpha)-N-benzyl-3,7,12-trihydroxycholan-24-amide (4R)-N-(phenylmethyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (4R)-N-benzyl-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(phenylmethyl)pentanamide |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C31H47NO4 |
| InChI | InChI=1S/C31H47NO4/c1-19(9-12-28(36)32-18-20-7-5-4-6-8-20)23-10-11-24-29-25(17-27(35)31(23,24)3)30(2)14-13-22(33)15-21(30)16-26(29)34/h4-8,19,21-27,29,33-35H,9-18H2,1-3H3,(H,32,36)/t19-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 |
| InChIKey | DRESLENCCSHVNH-WTZIRUNOSA-N |
| Molecular Weight | 497.720 g/mol |
| SMILES | O[C@]1(C[C@@]2([C@@]3([C@](C[C@]([C@]2([C@]2([C@]1([C@@]([C@@](CCC(NCc1ccccc1)=O)(C)[H])(CC2)[H])C)[H])[H])(O)[H])(C[C@@](CC3)(O)[H])[H])C)[H])[H] |
| SPLASH | splash10-0007-8900100000-ea7566cb748cf563cc9e |
| Source of Spectrum | JC-562-711-0 |
| Wiley ID | 1398441 |