| SpectraBase Compound ID | 2iD92PGxU3Z |
|---|---|
| InChI | InChI=1S/C35H48O3S/c1-23(2)25(4)10-11-26(5)31-16-17-32-30-15-12-27-22-28(38-39(36,37)29-13-8-24(3)9-14-29)18-20-34(27,6)33(30)19-21-35(31,32)7/h8-15,19,23,25-26,28,31-32H,16-18,20-22H2,1-7H3/b11-10+/t25-,26+,28-,31+,32-,34-,35+/m0/s1 |
| InChIKey | VXXITKCTUSZFGT-QFJDDWMKSA-N |
| Mol Weight | 548.8 g/mol |
| Molecular Formula | C35H48O3S |
| Exact Mass | 548.332417 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1mWGG1n0hCc |
|---|---|
| Name | 9(11)-Dehydroergosterol tosylate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 548.332416577 u |
| Formula | C35H48O3S |
| InChI | InChI=1S/C35H48O3S/c1-23(2)25(4)10-11-26(5)31-16-17-32-30-15-12-27-22-28(38-39(36,37)29-13-8-24(3)9-14-29)18-20-34(27,6)33(30)19-21-35(31,32)7/h8-15,19,23,25-26,28,31-32H,16-18,20-22H2,1-7H3/b11-10+/t25-,26+,28-,31+,32-,34-,35+/m0/s1 |
| InChIKey | VXXITKCTUSZFGT-QFJDDWMKSA-N |
| Molecular Weight | 548.826 g/mol |
| SMILES | [C@]1(CC[C@]2(C(C1)=CC=C1C2=CC[C@]2([C@]1(CC[C@@]2([C@@](\C=C\[C@](C)(C(C)C)[H])(C)[H])[H])[H])C)C)(OS(C1=CC=C(C)C=C1)(=O)=O)[H] |