| SpectraBase Compound ID | ByuF3ImwN7g |
|---|---|
| InChI | InChI=1S/C20H21ClO8/c1-10-7-12(24-2)15(20(23)28-6)13(8-10)29-17-11(19(22)27-5)9-14(25-3)16(21)18(17)26-4/h7-9H,1-6H3 |
| InChIKey | KQLGRTDZWDZSMX-UHFFFAOYSA-N |
| Mol Weight | 424.83 g/mol |
| Molecular Formula | C20H21ClO8 |
| Exact Mass | 424.092495 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2Bqc1M19AMg |
|---|---|
| Name | Pestheic acid, 3me derivative |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 424.092495328 u |
| Formula | C20H21ClO8 |
| InChI | InChI=1S/C20H21ClO8/c1-10-7-12(24-2)15(20(23)28-6)13(8-10)29-17-11(19(22)27-5)9-14(25-3)16(21)18(17)26-4/h7-9H,1-6H3 |
| InChIKey | KQLGRTDZWDZSMX-UHFFFAOYSA-N |
| Molecular Weight | 424.833 g/mol |
| SMILES | C(C1=C(C=C(C=C1OC)C)OC1=C(C(=C(C=C1C(=O)OC)OC)Cl)OC)(=O)OC |