| SpectraBase Compound ID | HMNFjwbkVlR |
|---|---|
| InChI | InChI=1S/C18H20F7NO3/c1-2-3-7-10-29-14(27)13(11-12-8-5-4-6-9-12)26-15(28)16(19,20)17(21,22)18(23,24)25/h4-6,8-9,13H,2-3,7,10-11H2,1H3,(H,26,28) |
| InChIKey | IWPULFBBUCUDMG-UHFFFAOYSA-N |
| Mol Weight | 431.35 g/mol |
| Molecular Formula | C18H20F7NO3 |
| Exact Mass | 431.133141 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7PpllqolVhG |
|---|---|
| Name | L-Phenylalanine, N-heptafluorobutyryl-, pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 431.133140646 u |
| Formula | C18H20F7NO3 |
| InChI | InChI=1S/C18H20F7NO3/c1-2-3-7-10-29-14(27)13(11-12-8-5-4-6-9-12)26-15(28)16(19,20)17(21,22)18(23,24)25/h4-6,8-9,13H,2-3,7,10-11H2,1H3,(H,26,28) |
| InChIKey | IWPULFBBUCUDMG-UHFFFAOYSA-N |
| Molecular Weight | 431.351 g/mol |
| SMILES | CCCCCOC(C(NC(C(C(C(F)(F)F)(F)F)(F)F)=O)CC1=CC=CC=C1)=O |