Spectrum PM002402 for Quercetin 3-O-sophoroside

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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
626.15
InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1
RDUAJIJVNHKTQC-UJECXLDQSA-N
C27H30O17
626.1482995
O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5

Mass Spectral Metadata

NameValue
G2445A
PM002402
Ferreres F, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
CH3OH/H2O/HCOOH
QIT
0.3->2V
ESI
negative
authentic sample
[M-H]-
MS2
0.9454920003374884
0.6820283100435404
625
[M-H]-
225.63759999993636 ppm
-0.14102349999996022 Da