Spectrum PM019124 for Isoliquiritin

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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
418.13
InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1
YNWXJFQOCHMPCK-LXGDFETPSA-N
C21H22O9
418.126382284
O=C(C=CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C3=CC=C(O)C=C3O

Mass Spectral Metadata

NameValue
PM019124
F. Matsuda and M. Suzuki.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3CN/CH3COOH
QIT
LTQ-XL
35%
ESI
positive
Glycyrrhiza glabra
[M+H]+
MS2
0.0
NaN
419
[M+H]+
320.6498424820711 ppm
-0.13435228399998778 Da