| SpectraBase Compound ID | 3ImHLDBfDAH |
|---|---|
| InChI | InChI=1S/C30H48F4O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(36-27(35)26(31)30(32,33)34)13-15-28(20,4)25(22)14-16-29(23,24)5/h18-26H,6-17H2,1-5H3/t19-,20?,21?,22?,23-,24?,25?,26?,28+,29-/m1/s1 |
| InChIKey | NJBPHGBVDBHGCY-CFTXVFNZSA-N |
| Mol Weight | 516.7 g/mol |
| Molecular Formula | C30H48F4O2 |
| Exact Mass | 516.359043 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9MjXGdTBTSe |
|---|---|
| Name | Cholestanyl 2,3,3,3-tetrafluoropropanoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 516.359043436 u |
| Formula | C30H48F4O2 |
| InChI | InChI=1S/C30H48F4O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(36-27(35)26(31)30(32,33)34)13-15-28(20,4)25(22)14-16-29(23,24)5/h18-26H,6-17H2,1-5H3/t19-,20?,21?,22?,23-,24?,25?,26?,28+,29-/m1/s1 |
| InChIKey | NJBPHGBVDBHGCY-CFTXVFNZSA-N |
| Molecular Weight | 516.706 g/mol |
| SMILES | [C@@]12(C(C3CCC4[C@@](C3CC2)(CCC(OC(C(C(F)(F)F)F)=O)C4)C)CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])C |