| SpectraBase Compound ID | AuisCNdSeYk |
|---|---|
| InChI | InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18-20,22,24-26,29H,7-8,11-17H2,1-6H3/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 |
| InChIKey | ZKQRGSXITBHHPC-VVQHAZRASA-N |
| Mol Weight | 398.7 g/mol |
| Molecular Formula | C28H46O |
| Exact Mass | 398.354866 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 84uxbcn09XD |
|---|---|
| Name | Provitamin D4 |
| Alternate Name(s) | (3beta)-ergosta-5,7-dien-3-ol (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(1R,4S)-1,4,5-trimethylhexyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol Ergosta-5,7-dien-3.beta.-ol |
| CAS Registry Number | 516-79-0 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C28H46O |
| InChI | InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18-20,22,24-26,29H,7-8,11-17H2,1-6H3/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 |
| InChIKey | ZKQRGSXITBHHPC-VVQHAZRASA-N |
| Molecular Weight | 398.675 g/mol |
| SMILES | O[C@]1(CC[C@]2(C(C1)=CC=C1[C@@]3(CC[C@]([C@@](CC[C@](C)(C(C)C)[H])(C)[H])([C@@]3(C)CC[C@]21[H])[H])[H])C)[H] |
| SPLASH | splash10-00kb-0019000000-81b430a566465262fda0 |
| Source of Spectrum | X4-25-346-1 |
| Wiley ID | 1586255 |