Spectrum PB006182 for Chlorogenic Acid

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
Natural Product; Cinnamates
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
CWVRJTMFETXNAD-JUHZACGLSA-N
C16H18O9
354.095082156
O=C(O)C1(O)CC(O)C(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1

Mass Spectral Metadata

NameValue
PB006182
2016.01.19 (Created 2009.02.11, modified 2013.06.04)
Heinz T, Institute of Plant Biochemistry, Halle, Germany
CC BY-SA
354.09508
micrOTOF-Q
LC-ESI-QTOF
MS2
20 eV
ESI
positive
0.9404672012006684
0.3563648241540008
[M+H]+
355.103052156
0.0 ppm
0.0 Da