| SpectraBase Compound ID | 8fxBzWc1KET |
|---|---|
| InChI | InChI=1S/C28H19F14NO5/c1-14(47-21(45)23(29,30)25(33,34)27(37,38)39)5-4-12-43-13-18(17-6-2-3-7-19(17)43)20(44)15-8-10-16(11-9-15)48-22(46)24(31,32)26(35,36)28(40,41)42/h2-3,6-11,13-14H,4-5,12H2,1H3 |
| InChIKey | XPRFZKQFOISFIA-UHFFFAOYSA-N |
| Mol Weight | 715.44 g/mol |
| Molecular Formula | C28H19F14NO5 |
| Exact Mass | 715.103967 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Ah2v9QrqFOe |
|---|---|
| Name | rcs-4 M9 Metabolite, bis(heptafluorobutyryl)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 715.103966993 u |
| Formula | C28H19F14NO5 |
| InChI | InChI=1S/C28H19F14NO5/c1-14(47-21(45)23(29,30)25(33,34)27(37,38)39)5-4-12-43-13-18(17-6-2-3-7-19(17)43)20(44)15-8-10-16(11-9-15)48-22(46)24(31,32)26(35,36)28(40,41)42/h2-3,6-11,13-14H,4-5,12H2,1H3 |
| InChIKey | XPRFZKQFOISFIA-UHFFFAOYSA-N |
| Molecular Weight | 715.440 g/mol |
| SMILES | C(=O)(C=1C2=C(C=CC=C2)N(C1)CCCC(C)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)C1=CC=C(C=C1)OC(=O)C(C(C(F)(F)F)(F)F)(F)F |