Spectrum CCMSLIB00000424731 for Glicirrizic 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
InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19?,21?,22-,23-,24-,25-,26-,27+,28?,29?,30+,31?,34+,35+,38+,39?,40-,41+,42+/m0/s1
C42H62O16
822.403785904
O=C(O)C1OC(OC2C(OC(C(=O)O)C(O)C2O)OC3CCC4(C)C5C(=O)C=C6C7CC(C(=O)O)(C)CCC7(C)CCC6(C)C5(C)CCC4C3(C)C)C(O)C(O)C1O
LPLVUJXQOOQHMX-RTFWCYLVSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Commercial
qTof
822.404
-1
f.danieldemarque/CAC04_NEG.mgf;
MS2
GNPS-LIBRARY
danieldemarque, Daniel Demarque, Norberto Lopes
negative
1.9632233983862586
0.5891665389658315
821.395
[M-H]-
1.8382191271329131 ppm
-0.001509903999931339 Da