| SpectraBase Compound ID | Hwg918XeSTV |
|---|---|
| InChI | InChI=1S/C21H32O4/c1-12-13(10-18(24)25-5)6-7-14-19(12)15(22)11-16-20(2,3)17(23)8-9-21(14,16)4/h10,12,14,16-17,19,23H,6-9,11H2,1-5H3/b13-10+ |
| InChIKey | CMYCOPZFTSZSSE-JLHYYAGUSA-N |
| Mol Weight | 348.5 g/mol |
| Molecular Formula | C21H32O4 |
| Exact Mass | 348.23006 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Gj0JBF6oAIb |
|---|---|
| Name | Allo-cassaic acid methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 348.230059506 u |
| Formula | C21H32O4 |
| InChI | InChI=1S/C21H32O4/c1-12-13(10-18(24)25-5)6-7-14-19(12)15(22)11-16-20(2,3)17(23)8-9-21(14,16)4/h10,12,14,16-17,19,23H,6-9,11H2,1-5H3/b13-10+ |
| InChIKey | CMYCOPZFTSZSSE-JLHYYAGUSA-N |
| Molecular Weight | 348.483 g/mol |
| SMILES | C12C(\C(CCC2C2(C(CC1=O)C(C(O)CC2)(C)C)C)=C\C(OC)=O)C |