![6-({(2Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-methoxybenzoyl)amino]-2-propenoyl}amino)hexanoic acid](/api/spectrum/7r8pLnjVtgi/structure.png?h=300&w=458 "6-({(2Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-methoxybenzoyl)amino]-2-propenoyl}amino)hexanoic acid")
| SpectraBase Compound ID | 202yXoWPN7d |
|---|---|
| InChI | InChI=1S/C24H26N2O7/c1-31-19-8-5-4-7-17(19)23(29)26-18(24(30)25-12-6-2-3-9-22(27)28)13-16-10-11-20-21(14-16)33-15-32-20/h4-5,7-8,10-11,13-14H,2-3,6,9,12,15H2,1H3,(H,25,30)(H,26,29)(H,27,28)/b18-13- |
| InChIKey | HJRMPSHXVAYTDY-AQTBWJFISA-N |
| Mol Weight | 454.48 g/mol |
| Molecular Formula | C24H26N2O7 |
| Exact Mass | 454.174001 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7r8pLnjVtgi |
|---|---|
| Name | 6-({(2Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-methoxybenzoyl)amino]-2-propenoyl}amino)hexanoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 454.174001178 u |
| Formula | C24H26N2O7 |
| InChI | InChI=1S/C24H26N2O7/c1-31-19-8-5-4-7-17(19)23(29)26-18(24(30)25-12-6-2-3-9-22(27)28)13-16-10-11-20-21(14-16)33-15-32-20/h4-5,7-8,10-11,13-14H,2-3,6,9,12,15H2,1H3,(H,25,30)(H,26,29)(H,27,28)/b18-13- |
| InChIKey | HJRMPSHXVAYTDY-AQTBWJFISA-N |
| Molecular Weight | 454.479 g/mol |
| SMILES | N(\C(C(=O)NCCCCCC(=O)O)=C/C1=CC=2OCOC2C=C1)C(C=1C(OC)=CC=CC1)=O |