| SpectraBase Compound ID | CuTdwDEJ18l |
|---|---|
| InChI | InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m0/s1 |
| InChIKey | CWVRJTMFETXNAD-PNQZTZQXSA-N |
| Mol Weight | 354.31 g/mol |
| Molecular Formula | C16H18O9 |
| Exact Mass | 354.095082 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | EdmZWa0ohe8 |
|---|---|
| Name | 5-Caffeoylquinic acid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C16H18O9 |
| InChI | InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m0/s1 |
| InChIKey | CWVRJTMFETXNAD-PNQZTZQXSA-N |
| Instrument Name | LCMS |
| Ionization Type | EI |
| Literature Reference DOI | 10.1002/jsfa.11772 |
| SMILES | Oc1ccc(\C=C\C(O[C@@]2([C@@]([C@](C[C@@](C2)(O)C(O)=O)(O)[H])(O)[H])[H])=O)cc1O |
| SPLASH | splash10-002f-0900000000-b25bf05abb671524eeb6 |
| Source of Spectrum | SFA-102-4212-Table 1-2 |
| Wiley ID | 1876949 |