| SpectraBase Compound ID | DfDIRaJpwVK |
|---|---|
| InChI | InChI=1S/C28H46O3/c1-18(13-15-27(4,5)31)19(2)23-11-12-24-22(8-7-14-28(23,24)6)10-9-21-16-25(29)20(3)26(30)17-21/h9-10,18-19,23-26,29-31H,3,7-8,11-17H2,1-2,4-6H3/b22-10+/t18-,19+,23-,24+,25-,26-,28-/m1/s1 |
| InChIKey | GDUKBQQIBUKNKX-KZTDZDCXSA-N |
| Mol Weight | 430.7 g/mol |
| Molecular Formula | C28H46O3 |
| Exact Mass | 430.344695 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 3zZLFa0wcNZ |
|---|---|
| Name | (20S,22R)-1.alpha.,25-Dihydroxy-22-methyl-2-methylene-19-norvitamin D3 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C28H46O3 |
| InChI | InChI=1S/C28H46O3/c1-18(13-15-27(4,5)31)19(2)23-11-12-24-22(8-7-14-28(23,24)6)10-9-21-16-25(29)20(3)26(30)17-21/h9-10,18-19,23-26,29-31H,3,7-8,11-17H2,1-2,4-6H3/b22-10+/t18-,19+,23-,24+,25-,26-,28-/m1/s1 |
| InChIKey | GDUKBQQIBUKNKX-KZTDZDCXSA-N |
| Instrument Name | Micromass AutoSpec |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/jm300187x |
| Molecular Weight | 430.673 g/mol |
| Reported Formula | C28H46O3 |
| SMILES | O[C@@]1(CC(=C\C=C/2CCC[C@@]3([C@@]([C@]([C@@](CCC(C)(C)O)(C)[H])(C)[H])(CC[C@@]23[H])[H])C)C[C@](C1=C)(O)[H])[H] |
| SPLASH | splash10-0fkl-3964500000-ed1c1f82947ef9a5c661 |
| Source of Spectrum | AF-55-SM8-4a |
| Wiley ID | 1852070 |