| SpectraBase Compound ID | Hy7FbeavZgD |
|---|---|
| InChI | InChI=1S/C24H22F6O4/c1-3-22(34-20(32)24(28,29)30)11-9-18-17-6-4-13-12-14(33-19(31)23(25,26)27)5-7-15(13)16(17)8-10-21(18,22)2/h1,5,7,12,16-18H,4,6,8-11H2,2H3/t16-,17-,18+,21+,22+/m1/s1 |
| InChIKey | OSJNXUPVWHJNIA-XMHKDOOOSA-N |
| Mol Weight | 488.43 g/mol |
| Molecular Formula | C24H22F6O4 |
| Exact Mass | 488.142228 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5Xd9TJL4cE8 |
|---|---|
| Name | 17.alpha.-Ethynylestradiol, bis(trifluoroacetate) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 488.142228162 u |
| Formula | C24H22F6O4 |
| InChI | InChI=1S/C24H22F6O4/c1-3-22(34-20(32)24(28,29)30)11-9-18-17-6-4-13-12-14(33-19(31)23(25,26)27)5-7-15(13)16(17)8-10-21(18,22)2/h1,5,7,12,16-18H,4,6,8-11H2,2H3/t16-,17-,18+,21+,22+/m1/s1 |
| InChIKey | OSJNXUPVWHJNIA-XMHKDOOOSA-N |
| Molecular Weight | 488.426 g/mol |
| SMILES | C1(=CC=C2C(=C1)CC[C@]1([C@@]3(CC[C@]([C@@]3(C)CC[C@]21[H])(C#C)OC(C(F)(F)F)=O)[H])[H])OC(C(F)(F)F)=O |