| SpectraBase Compound ID | B4Zxc4Uqq60 |
|---|---|
| InChI | InChI=1S/C27H43FO2/c1-18(8-6-14-26(3,4)28)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(29)17-25(30)19(21)2/h10-11,18,22-25,29-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24?,25?,27-/m1/s1 |
| InChIKey | WVUJXBIZSSBSQK-VSNVVVHESA-N |
| Mol Weight | 418.6 g/mol |
| Molecular Formula | C27H43FO2 |
| Exact Mass | 418.324709 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | B42PK8ltHKi |
|---|---|
| Name | 1-Hydroxy-25-fluorovitamin D3 |
| CAS Registry Number | 64164-40-5 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C27H43FO2 |
| InChI | InChI=1S/C27H43FO2/c1-18(8-6-14-26(3,4)28)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(29)17-25(30)19(21)2/h10-11,18,22-25,29-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24?,25?,27-/m1/s1 |
| InChIKey | WVUJXBIZSSBSQK-VSNVVVHESA-N |
| Molecular Weight | 418.637 g/mol |
| SMILES | OC1C[C@@](C\C(C1=C)=C/C=C/1C2[C@@]([C@](CC2)([C@@](CCCC(F)(C)C)(C)[H])[H])(CCC1)C)(O)[H] |
| SPLASH | splash10-0f8i-7901000000-99d8eac9b75cb6d9f25d |
| Source of Spectrum | D-17-2389-2 |
| Synonyms | 9,10-Secocholesta-5,7,10(19)-triene-1,3-diol, 25-fluoro-, (1alpha,3beta,5Z,7E)- (1R,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol (1R,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (1R,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-fluoranyl-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
| Wiley ID | 1377435 |