| SpectraBase Compound ID | 39yQhMUJDdF |
|---|---|
| InChI | InChI=1S/C24H21F9O6/c1-21-7-6-13-12-5-3-11(37-18(34)22(25,26)27)8-10(12)2-4-14(13)15(21)9-16(38-19(35)23(28,29)30)17(21)39-20(36)24(31,32)33/h3,5,8,13-17H,2,4,6-7,9H2,1H3 |
| InChIKey | WWJXNFAAIBBBGC-UHFFFAOYSA-N |
| Mol Weight | 576.41 g/mol |
| Molecular Formula | C24H21F9O6 |
| Exact Mass | 576.119442 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 9PpZOCTNMwq |
|---|---|
| Name | Estriol, tris(trifluoroacetate) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 576.119441857 u |
| Formula | C24H21F9O6 |
| InChI | InChI=1S/C24H21F9O6/c1-21-7-6-13-12-5-3-11(37-18(34)22(25,26)27)8-10(12)2-4-14(13)15(21)9-16(38-19(35)23(28,29)30)17(21)39-20(36)24(31,32)33/h3,5,8,13-17H,2,4,6-7,9H2,1H3 |
| InChIKey | WWJXNFAAIBBBGC-UHFFFAOYSA-N |
| Molecular Weight | 576.412 g/mol |
| SMILES | C12(C(C3CCC4=C(C3CC1)C=CC(=C4)OC(C(F)(F)F)=O)CC(C2OC(C(F)(F)F)=O)OC(C(F)(F)F)=O)C |