| SpectraBase Compound ID | 5by5STZ5lfR |
|---|---|
| InChI | InChI=1S/C22H19F14NO5/c1-10(2)7-8-41-14(38)13(37-15(39)17(23,24)19(27,28)21(31,32)33)9-11-3-5-12(6-4-11)42-16(40)18(25,26)20(29,30)22(34,35)36/h3-6,10,13H,7-9H2,1-2H3,(H,37,39) |
| InChIKey | PCXGHNWYRZEAHW-UHFFFAOYSA-N |
| Mol Weight | 643.37 g/mol |
| Molecular Formula | C22H19F14NO5 |
| Exact Mass | 643.103967 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CvyDaAugHMC |
|---|---|
| Name | 3-Methylbutyl N,o-bis(heptafluorobutyryl)tyrosinate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 643.103966993 u |
| Formula | C22H19F14NO5 |
| InChI | InChI=1S/C22H19F14NO5/c1-10(2)7-8-41-14(38)13(37-15(39)17(23,24)19(27,28)21(31,32)33)9-11-3-5-12(6-4-11)42-16(40)18(25,26)20(29,30)22(34,35)36/h3-6,10,13H,7-9H2,1-2H3,(H,37,39) |
| InChIKey | PCXGHNWYRZEAHW-UHFFFAOYSA-N |
| Molecular Weight | 643.374 g/mol |
| SMILES | C1=CC(=CC=C1OC(=O)C(C(F)(F)C(F)(F)F)(F)F)CC(C(OCCC(C)C)=O)NC(=O)C(C(F)(F)C(F)(F)F)(F)F |