| SpectraBase Compound ID | 2vnSJnEJFlE |
|---|---|
| InChI | InChI=1S/C19H22F7NO3/c1-12(2)7-6-10-30-15(28)14(11-13-8-4-3-5-9-13)27-16(29)17(20,21)18(22,23)19(24,25)26/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3,(H,27,29) |
| InChIKey | UMLTWDDGQUGIAN-UHFFFAOYSA-N |
| Mol Weight | 445.38 g/mol |
| Molecular Formula | C19H22F7NO3 |
| Exact Mass | 445.148791 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Hd5gfVU4o7J |
|---|---|
| Name | L-Phenylalanine, N-heptafluorobutyryl-, isohexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 445.148790710 u |
| Formula | C19H22F7NO3 |
| InChI | InChI=1S/C19H22F7NO3/c1-12(2)7-6-10-30-15(28)14(11-13-8-4-3-5-9-13)27-16(29)17(20,21)18(22,23)19(24,25)26/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3,(H,27,29) |
| InChIKey | UMLTWDDGQUGIAN-UHFFFAOYSA-N |
| Molecular Weight | 445.378 g/mol |
| SMILES | CC(C)CCCOC(C(NC(C(C(C(F)(F)F)(F)F)(F)F)=O)CC1=CC=CC=C1)=O |