![6-({(2E)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]-2-propenoyl}amino)hexanoic acid](/api/spectrum/E4nhpJftdPq/structure.png?h=300&w=458 "6-({(2E)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]-2-propenoyl}amino)hexanoic acid")
| SpectraBase Compound ID | KBS6BsxmfWR |
|---|---|
| InChI | InChI=1S/C23H23BrN2O6/c24-17-8-6-16(7-9-17)22(29)26-18(23(30)25-11-3-1-2-4-21(27)28)12-15-5-10-19-20(13-15)32-14-31-19/h5-10,12-13H,1-4,11,14H2,(H,25,30)(H,26,29)(H,27,28)/b18-12+ |
| InChIKey | KFOFWRFWGVVFBS-LDADJPATSA-N |
| Mol Weight | 503.35 g/mol |
| Molecular Formula | C23H23BrN2O6 |
| Exact Mass | 502.073949 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | E4nhpJftdPq |
|---|---|
| Name | 6-({(2E)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]-2-propenoyl}amino)hexanoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 502.073949463 u |
| Formula | C23H23BrN2O6 |
| InChI | InChI=1S/C23H23BrN2O6/c24-17-8-6-16(7-9-17)22(29)26-18(23(30)25-11-3-1-2-4-21(27)28)12-15-5-10-19-20(13-15)32-14-31-19/h5-10,12-13H,1-4,11,14H2,(H,25,30)(H,26,29)(H,27,28)/b18-12+ |
| InChIKey | KFOFWRFWGVVFBS-LDADJPATSA-N |
| Molecular Weight | 503.349 g/mol |
| SMILES | N(\C(C(=O)NCCCCCC(=O)O)=C\C1=CC=2OCOC2C=C1)C(C=1C=CC(=CC1)Br)=O |