Spectrum PM017702 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
354.1
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-XYXZIBEBSA-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
H2O/CH3CN/HCOOH
PM017702
Vasco C, Riihinen K, Ruales J, & Kamal-Eldin A
Copyright(C) 2012 Plant Science Center, RIKEN
QIT
LTQ
35%
ESI
positive
Fragaria ananassa Duch
[M+H]+
MS2
0.0
NaN
355
[M+H]+
290.2877633802528 ppm
-0.10305215599998974 Da