| SpectraBase Compound ID | GdezsDXJfV4 |
|---|---|
| InChI | InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1 |
| InChIKey | QYSXJUFSXHHAJI-YRZJJWOYSA-N |
| Mol Weight | 384.6 g/mol |
| Molecular Formula | C27H44O |
| Exact Mass | 384.339216 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | DnlE3SIKViS |
|---|---|
| Name | Cholecalciferol IV |
| Classification | Vitamin D3 side product |
| Copyright | Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass | 384.339216036 u |
| Formula | C27H44O |
| InChI | InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1 |
| InChIKey | QYSXJUFSXHHAJI-YRZJJWOYSA-N |
| Ionization Type | Electron Ionization (EI) |
| Molecular Weight | 384.648 g/mol |
| Nominal Mass | 384 u |
| Quality | 939 |
| Retention Index | 3243 |
| SMILES | O[C@@]1(C\C(C(CC1)=C)=C\C=C\1[C@]2([C@@]([C@](CC2)([C@@](CCCC(C)C)(C)[H])[H])(CCC1)C)[H])[H] |
| SPLASH | splash10-0a4i-1920000000-a36ef725b80af64e050a |
| Source of Spectrum | DigiLab GmbH (C) 2024 |
| Synonyms | (1S,3Z)-4-methylidene-3-(2-((1R,3aS,4E,7aR)-7a-methyl-1-(6-methylheptan-2-yl)octahydro-4H-\rinden-4-ylidene)ethylidene)cyclohexan-1-ol |
| Technique | GC/MS |
| Wiley ID | DD2024_000693 |