Spectrum PM006501 for Xanthohumol

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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
354.15
InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
ORXQGKIUCDPEAJ-YRNVUSSQSA-N
C21H22O5
354.146723804
O=C(C=CC1=CC=C(O)C=C1)C=2C(OC)=CC(O)=C(C2O)CC=C(C)C

Mass Spectral Metadata

NameValue
PM006501
Magalhaes PJ, Guido LF, Cruz JM, & Barros AA
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3CN/HCOOH
QIT
LCQ Deca XP+
29V
ESI
positive
Humulus lupulus L
[M+H]+
MS2
0.3601692157178648
0.3278401483698238
355
[M+H]+
435.7571943661293 ppm
-0.1546938039999759 Da