![S-2-[5.alpha.-Cholestan-3.alpha.-ylamino]ethyl hydrogen thiosulfate](/api/spectrum/FGk9COO0FF9/structure.png?h=300&w=458 "S-2-[5.alpha.-Cholestan-3.alpha.-ylamino]ethyl hydrogen thiosulfate")
| SpectraBase Compound ID | C8oPYHQUhyZ |
|---|---|
| InChI | InChI=1S/C29H53NO3S2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(30-17-18-34-35(31,32)33)13-15-28(22,4)27(24)14-16-29(25,26)5/h20-27,30H,6-19H2,1-5H3,(H,31,32,33)/t21-,22+,23-,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | CIGAESJCEZINOX-OHWAHKCESA-N |
| Mol Weight | 527.9 g/mol |
| Molecular Formula | C29H53NO3S2 |
| Exact Mass | 527.346687 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | FGk9COO0FF9 |
|---|---|
| Name | S-2-[5.alpha.-Cholestan-3.alpha.-ylamino]ethyl hydrogen thiosulfate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 527.346686916 u |
| Formula | C29H53NO3S2 |
| InChI | InChI=1S/C29H53NO3S2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(30-17-18-34-35(31,32)33)13-15-28(22,4)27(24)14-16-29(25,26)5/h20-27,30H,6-19H2,1-5H3,(H,31,32,33)/t21-,22+,23-,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | CIGAESJCEZINOX-OHWAHKCESA-N |
| Molecular Weight | 527.867 g/mol |
| SMILES | [C@]1(NCCSS(=O)(=O)O)(CC[C@]2([C@](C1)(CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2([C@](C)(CCCC(C)C)[H])[H])[H])C)[H])[H])[H])C)[H] |