| SpectraBase Compound ID | F08RZBmWGO |
|---|---|
| InChI | InChI=1S/C37H36O18/c1-19(38)48-27-11-7-25(15-29(27)50-21(3)40)9-13-33(44)53-31-17-37(36(46)47,55-24(6)43)18-32(35(31)52-23(5)42)54-34(45)14-10-26-8-12-28(49-20(2)39)30(16-26)51-22(4)41/h7-16,31-32,35H,17-18H2,1-6H3,(H,46,47)/b13-9+,14-10+/t31-,32-,35-,37+/m1/s1 |
| InChIKey | RDXRVVWVGVRZEL-NZZJNFGESA-N |
| Mol Weight | 768.7 g/mol |
| Molecular Formula | C37H36O18 |
| Exact Mass | 768.190164 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 5WVRXHP2mli |
|---|---|
| Name | 3,5-Dicaffeoylquinic acid - peracetate derivative |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C37H36O18 |
| InChI | InChI=1S/C37H36O18/c1-19(38)48-27-11-7-25(15-29(27)50-21(3)40)9-13-33(44)53-31-17-37(36(46)47,55-24(6)43)18-32(35(31)52-23(5)42)54-34(45)14-10-26-8-12-28(49-20(2)39)30(16-26)51-22(4)41/h7-16,31-32,35H,17-18H2,1-6H3,(H,46,47)/b13-9+,14-10+/t31-,32-,35-,37+/m1/s1 |
| InChIKey | RDXRVVWVGVRZEL-NZZJNFGESA-N |
| Molecular Weight | 768.677 g/mol |
| SMILES | OC([C@]1(C[C@@](OC(\C=C\c2cc(c(OC(=O)C)cc2)OC(=O)C)=O)([C@@]([C@@](C1)(OC(\C=C\c1cc(c(OC(=O)C)cc1)OC(=O)C)=O)[H])(OC(=O)C)[H])[H])OC(=O)C)=O |
| SPLASH | splash10-0230-3910500000-69e441aba0cd5e0a76fc |
| Source of Spectrum | O-34-1243-0 |
| Wiley ID | 763319 |