| 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 |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4Ia58R2i8CH |
|---|---|
| Name | 1-Hydroxy-25-fluorovitamin D3 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 418.324708786 u |
| 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 | [C@]12(C(\C(=C\C=C/3C(C(O)C[C@@](C3)(O)[H])=C)CCC1)CC[C@@]2([C@@](CCCC(F)(C)C)(C)[H])[H])C |