| SpectraBase Compound ID | 7SBxZHj0QKZ |
|---|---|
| InChI | InChI=1S/C31H47NO3/c1-20(9-12-28(35)32-19-21-7-5-4-6-8-21)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-23(33)17-22(30)18-27(29)34/h4-8,20,22-27,29,33-34H,9-19H2,1-3H3,(H,32,35)/t20-,22?,23+,24-,25+,26+,27+,29+,30+,31-/m1/s1 |
| InChIKey | YJXVFRWCHMYWTD-ZYDBGUJVSA-N |
| Mol Weight | 481.7 g/mol |
| Molecular Formula | C31H47NO3 |
| Exact Mass | 481.355594 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 7hhgU2H3ukZ |
|---|---|
| Name | ursodeoxycholic acid N-benzylamide |
| Alternate Name(s) | (3beta,7beta)-N-benzyl-3,7-dihydroxycholan-24-amide |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C31H47NO3 |
| InChI | InChI=1S/C31H47NO3/c1-20(9-12-28(35)32-19-21-7-5-4-6-8-21)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-23(33)17-22(30)18-27(29)34/h4-8,20,22-27,29,33-34H,9-19H2,1-3H3,(H,32,35)/t20-,22?,23+,24-,25+,26+,27+,29+,30+,31-/m1/s1 |
| InChIKey | YJXVFRWCHMYWTD-ZYDBGUJVSA-N |
| Molecular Weight | 481.721 g/mol |
| SMILES | O[C@]1(CC[C@]2(C(C[C@@]([C@]3([C@]4([C@@]([C@@]([C@@](CCC(NCc5ccccc5)=O)(C)[H])(CC4)[H])(CC[C@]23[H])C)[H])[H])(O)[H])C1)C)[H] |
| SPLASH | splash10-0005-6900100000-a54f5f05b6c24537f1b1 |
| Source of Spectrum | JC-562-711-0 |
| Wiley ID | 1395449 |