| SpectraBase Compound ID | 169niNkuPel |
|---|---|
| InChI | InChI=1S/C19H28BrNO3/c1-4-5-6-7-8-12-24-19(23)17(14(2)3)21-18(22)15-10-9-11-16(20)13-15/h9-11,13-14,17H,4-8,12H2,1-3H3,(H,21,22) |
| InChIKey | FXUXNKPWAXUACQ-UHFFFAOYSA-N |
| Mol Weight | 398.34 g/mol |
| Molecular Formula | C19H28BrNO3 |
| Exact Mass | 397.125257 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HzYfUHNBRvQ |
|---|---|
| Name | L-Valine, N-(3-bromobenzoyl)-, heptyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 397.125256763 u |
| Formula | C19H28BrNO3 |
| InChI | InChI=1S/C19H28BrNO3/c1-4-5-6-7-8-12-24-19(23)17(14(2)3)21-18(22)15-10-9-11-16(20)13-15/h9-11,13-14,17H,4-8,12H2,1-3H3,(H,21,22) |
| InChIKey | FXUXNKPWAXUACQ-UHFFFAOYSA-N |
| Molecular Weight | 398.341 g/mol |
| SMILES | CCCCCCCOC(C(NC(C1=CC(=CC=C1)Br)=O)C(C)C)=O |