| SpectraBase Compound ID | 9g6twPkMz7m |
|---|---|
| InChI | InChI=1S/C29H48O3/c1-5-6-9-23(11-8-17-30)20(2)25-14-15-26-24(10-7-16-29(25,26)4)13-12-22-18-27(31)21(3)28(32)19-22/h12-13,20,23,25-28,30-32H,3,5-11,14-19H2,1-2,4H3/b24-13+/t20-,23+,25-,26+,27-,28-,29-/m1/s1 |
| InChIKey | FJEJHNVKWLOQHP-SEIUTMEKSA-N |
| Mol Weight | 444.7 g/mol |
| Molecular Formula | C29H48O3 |
| Exact Mass | 444.360345 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | GAPrvfrt2eA |
|---|---|
| Name | 22S-Butyl-2-methylidene-19,26,27-trinor-1.alpha.,25-dihydroxyvitamin D3 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C29H48O3 |
| InChI | InChI=1S/C29H48O3/c1-5-6-9-23(11-8-17-30)20(2)25-14-15-26-24(10-7-16-29(25,26)4)13-12-22-18-27(31)21(3)28(32)19-22/h12-13,20,23,25-28,30-32H,3,5-11,14-19H2,1-2,4H3/b24-13+/t20-,23+,25-,26+,27-,28-,29-/m1/s1 |
| InChIKey | FJEJHNVKWLOQHP-SEIUTMEKSA-N |
| Instrument Name | a JEOL JMS D-300 and JEOL JMS-HX110A |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/jm100649d |
| Molecular Weight | 444.700 g/mol |
| Reported Formula | C29H48O3 |
| SMILES | O[C@]1(C([C@@](CC(C1)=C\C=C/1CCC[C@@]2(C)[C@@]1([H])CC[C@@]2([C@](C)([C@](CCCO)(CCCC)[H])[H])[H])(O)[H])=C)[H] |
| SPLASH | splash10-014s-4911100000-8e46b4d19ce6e192a9e4 |
| Source of Spectrum | AF-53-5823-5c |
| Wiley ID | 1846237 |