| SpectraBase Compound ID | BtlPuWSm61v |
|---|---|
| InChI | InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20?,22-,25?,26-,27+,28-/m1/s1 |
| InChIKey | MECHNRXZTMCUDQ-AFUGNMKVSA-N |
| Mol Weight | 396.7 g/mol |
| Molecular Formula | C28H44O |
| Exact Mass | 396.339216 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 5WrKTqv9rwO |
|---|---|
| Name | Ergocalciferol I |
| CAS Registry Number | 50-14-6 |
| Classification | Rickets treatment |
| Copyright | Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass | 396.339216036 u |
| Formula | C28H44O |
| InChI | InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20?,22-,25?,26-,27+,28-/m1/s1 |
| InChIKey | MECHNRXZTMCUDQ-AFUGNMKVSA-N |
| Ionization Type | Electron Ionization (EI) |
| Molecular Weight | 396.659 g/mol |
| Nominal Mass | 396 u |
| Quality | 967 |
| Retention Index | 3136 |
| SMILES | OC1C\C(=C\C=C\2[C@]3([C@@]([C@](CC3)([C@@](\C=C\C(C(C)C)C)(C)[H])[H])(CCC2)C)[H])C(CC1)=C |
| SPLASH | splash10-0bta-1932000000-75ac4be66fead4b68ed8 |
| 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-methylidenecyclohexan-1-ol |
| Technique | GC/MS |
| Wiley ID | DD2024_001320 |