| SpectraBase Compound ID | 5NFM1BlSZ0u |
|---|---|
| InChI | InChI=1S/C27H42/c1-20(2)10-8-12-22(4)25-17-18-26-24(14-9-19-27(25,26)5)16-15-23-13-7-6-11-21(23)3/h7,13,15-16,20,22,25-26H,3,6,8-12,14,17-19H2,1-2,4-5H3/b23-15-,24-16+/t22-,25-,26+,27-/m1/s1 |
| InChIKey | CALMDOIPRFJZMC-VDVRBEGSSA-N |
| Mol Weight | 366.6 g/mol |
| Molecular Formula | C27H42 |
| Exact Mass | 366.328651 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | Dk1CIQ4Gk5I |
|---|---|
| Name | Cholecalciferol-A (-H2O) |
| Classification | Vitamin D3 artifact |
| Copyright | Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass | 366.328651352 u |
| Formula | C27H42 |
| InChI | InChI=1S/C27H42/c1-20(2)10-8-12-22(4)25-17-18-26-24(14-9-19-27(25,26)5)16-15-23-13-7-6-11-21(23)3/h7,13,15-16,20,22,25-26H,3,6,8-12,14,17-19H2,1-2,4-5H3/b23-15-,24-16+/t22-,25-,26+,27-/m1/s1 |
| InChIKey | CALMDOIPRFJZMC-VDVRBEGSSA-N |
| Ionization Type | Electron Ionization (EI) |
| Molecular Weight | 366.633 g/mol |
| Nominal Mass | 366 u |
| Quality | 920 |
| Retention Index | 2881 |
| SMILES | [C@]12([C@@]([C@@]([C@@](CCCC(C)C)(C)[H])(CC2)[H])(CCC\C1=C\C=C/1C(CCC=C1)=C)C)[H] |
| SPLASH | splash10-052f-1910000000-dbd2689e3b3c9638232f |
| Source of Spectrum | DigiLab GmbH (C) 2024 |
| Synonyms | (1R,3aS,4E,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-4-(2-((1Z)-6-methylidenecyclohex-2-en-1-\rylidene)ethylidene)octahydro-1H-indene |
| Technique | GC/MS |
| Wiley ID | DD2024_000685 |