| SpectraBase Compound ID | D3eoqOT60zc |
|---|---|
| InChI | InChI=1S/C31H52OSi/c1-22(2)23(3)12-13-25(5)29-18-19-30-26(11-10-20-31(29,30)6)15-16-27-21-28(17-14-24(27)4)32-33(7,8)9/h12-13,15-16,22-23,25,28-30H,4,10-11,14,17-21H2,1-3,5-9H3/b13-12+,26-15+,27-16-/t23?,25-,28?,29-,30+,31-/m1/s1 |
| InChIKey | CNWSYGKNEMIRTJ-NRIKFBKWSA-N |
| Mol Weight | 468.8 g/mol |
| Molecular Formula | C31H52OSi |
| Exact Mass | 468.378743 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 2kqVyydwObA |
|---|---|
| Name | Ergocalciferol TMS I |
| Classification | Pharmaceutical drug derivative |
| Comments | Spectrum verified by independent measurements in external laboratories |
| Copyright | Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass | 468.378742828 u |
| Formula | C31H52OSi |
| InChI | InChI=1S/C31H52OSi/c1-22(2)23(3)12-13-25(5)29-18-19-30-26(11-10-20-31(29,30)6)15-16-27-21-28(17-14-24(27)4)32-33(7,8)9/h12-13,15-16,22-23,25,28-30H,4,10-11,14,17-21H2,1-3,5-9H3/b13-12+,26-15+,27-16-/t23?,25-,28?,29-,30+,31-/m1/s1 |
| InChIKey | CNWSYGKNEMIRTJ-NRIKFBKWSA-N |
| Ionization Type | Electron Ionization (EI) |
| Molecular Weight | 468.841 g/mol |
| Nominal Mass | 468 u |
| Quality | 963 |
| Retention Index | 3059 |
| SMILES | [C@]12([C@@]([C@](CC2)([C@@](\C=C\C(C(C)C)C)(C)[H])[H])(CCC\C1=C\C=C\1CC(O[Si](C)(C)C)CCC1=C)C)[H] |
| SPLASH | splash10-07i6-9843000000-d80830858ee2e2e23a61 |
| Source of Spectrum | DigiLab GmbH (C) 2024 |
| Synonyms | (((3Z)-3-(2-((1R,3aS,4E,7aR)-1-((3E)-5,6-dimethylhept-3-en-2-yl)-7a-methyloctahydro-4H-inden-\r4-ylidene)ethylidene)-4-methylidenecyclohexyl)oxy)(trimethyl)silane |
| Technique | GC/MS |
| Wiley ID | DD2024_006884 |