| SpectraBase Compound ID | 16xyKAgDOUq |
|---|---|
| InChI | InChI=1S/C26H44N2O8S.Na/c1-15(4-7-23(32)28(27-33)10-11-37(34,35)36)18-5-6-19-24-20(14-22(31)26(18,19)3)25(2)9-8-17(29)12-16(25)13-21(24)30;/h15-22,24,29-31H,4-14H2,1-3H3,(H,34,35,36);/q;+1/p-1/t15?,16-,17+,18?,19?,20?,21+,22-,24?,25-,26+;/m0./s1 |
| InChIKey | ZRDPHNFMYUMWJY-JLJHFBLGSA-M |
| Mol Weight | 566.7 g/mol |
| Molecular Formula | C26H43N2NaO8S |
| Exact Mass | 566.263782 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 9Bk2z7SFkTK |
|---|---|
| Name | N-nitrosotaurocholic acid sodium salt |
| Alternate Name(s) | CCRIS 6158 |
| CAS Registry Number | 76757-84-1 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C26H43N2NaO8S |
| InChI | InChI=1S/C26H44N2O8S.Na/c1-15(4-7-23(32)28(27-33)10-11-37(34,35)36)18-5-6-19-24-20(14-22(31)26(18,19)3)25(2)9-8-17(29)12-16(25)13-21(24)30;/h15-22,24,29-31H,4-14H2,1-3H3,(H,34,35,36);/q;+1/p-1/t15?,16-,17+,18?,19?,20?,21+,22-,24?,25-,26+;/m0./s1 |
| InChIKey | ZRDPHNFMYUMWJY-JLJHFBLGSA-M |
| Molecular Weight | 566.686 g/mol |
| SMILES | [Na+].O[C@@]1([C@]2(C(C3[C@@](C[C@]4([C@@](C3C1)(CC[C@](C4)(O)[H])C)[H])(O)[H])CCC2C(CCC(N(N=O)CCS([O-])(=O)=O)=O)C)C)[H] |
| SPLASH | splash10-000l-0001940000-acef5892ea7dcbd80cae |
| Source of Spectrum | J-46-2095-0 |
| Wiley ID | 1407418 |