| SpectraBase Compound ID | 1tPkQdBqWUc |
|---|---|
| InChI | InChI=1S/C27H47NO5S/c1-18(5-10-25(29)28-15-16-34(30,31)32)22-8-9-23-21-7-6-19-17-20(33-4)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24H,5-17H2,1-4H3,(H,28,29)(H,30,31,32)/t18-,19+,20-,21-,22-,23+,24+,26+,27-/m1/s1 |
| InChIKey | CUNCNKAAOMMOHC-XNAGWLOBSA-N |
| Mol Weight | 497.7 g/mol |
| Molecular Formula | C27H47NO5S |
| Exact Mass | 497.317495 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 3NqkWQzRM8 |
|---|---|
| Name | Taurolithocholic acid 3-0-methyl ether |
| Alternate Name(s) | 2-{[(3alpha,5alpha,8alpha)-3-methoxy-24-oxocholan-24-yl]amino}ethanesulfonic acid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C27H47NO5S |
| InChI | InChI=1S/C27H47NO5S/c1-18(5-10-25(29)28-15-16-34(30,31)32)22-8-9-23-21-7-6-19-17-20(33-4)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24H,5-17H2,1-4H3,(H,28,29)(H,30,31,32)/t18-,19+,20-,21-,22-,23+,24+,26+,27-/m1/s1 |
| InChIKey | CUNCNKAAOMMOHC-XNAGWLOBSA-N |
| Molecular Weight | 497.735 g/mol |
| SMILES | N(C(CC[C@]([C@@]1([C@@]2([C@]([C@]3(CC[C@@]4([C@@]([C@]3(CC2)[H])(CC[C@@](OC)(C4)[H])C)[H])[H])(CC1)[H])C)[H])(C)[H])=O)CCS(=O)(=O)O |
| SPLASH | splash10-0aor-6091000000-5c252f35c703693562e5 |
| Source of Spectrum | BS-5-97-0 |
| Wiley ID | 1398409 |