Chlorogenic acid
962
Reference
Chlorogenic acid Structure
Systematic / IUPAC Name: 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)
ID: Reference962
Other Names:
3-Caffeoylquinic acid;
3-(3,4-Dihydroxycinnamoyl)quinic acid
Formula: C16H18O9
Class: Endogenous Metabolites
Spectral Data
Chlorogenic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | LTQ Orbitrap XL; Orbitrap Elite; Orbitrap Fusion Lumos with ETD LBP |
| No. of Spectral Trees | 6 |
| No. of Spectra | 3547 |
| Tandem Spectra | MS1, MS2, MS3, MS4, MS5 |
| Ionization Methods | ESI; NSI |
| Analyzers | IT; FT |
| Last Modification | 4/9/2015 12:50:06 PM |
Identificators
| 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+/m1/s1 |
| InChI Key | CWVRJTMFETXNAD-JUHZACGLSA-N |
| Canonical SMILES | C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O |
| CAS | |
| Splash | |
| Other Names |
3-Caffeoylquinic acid; 3-(3,4-Dihydroxycinnamoyl)quinic acid |