PubChemLite - Quercetin 3-(2-caffeoylglucuronoside) (C30H24O16)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C/C(=O)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)C(=O)O)O)O)O)O

InChI

InChI=1S/C30H24O16/c31-13-9-18(36)21-19(10-13)43-25(12-3-5-15(33)17(35)8-12)26(22(21)38)45-30-28(24(40)23(39)27(46-30)29(41)42)44-20(37)6-2-11-1-4-14(32)16(34)7-11/h1-10,23-24,27-28,30-36,39-40H,(H,41,42)/b6-2+

InChIKey

OWFPENLVOZPLQP-QHHAFSJGSA-N

Compound name

6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	641.11373	238.8
[M+Na]+	663.09567	244.0
[M-H]-	639.09917	238.0
[M+NH4]+	658.14027	241.4
[M+K]+	679.06961	236.8
[M+H-H2O]+	623.10371	227.8
[M+HCOO]-	685.10465	243.2
[M+CH3COO]-	699.12030	247.1
[M+Na-2H]-	661.08112	261.3
[M]+	640.10590	255.3
[M]-	640.10700	255.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.11373

238.8

[M+Na]+

663.09567

244.0

[M-H]-

639.09917

238.0

[M+NH4]+

658.14027

241.4

[M+K]+

679.06961

236.8

[M+H-H2O]+

623.10371

227.8

[M+HCOO]-

685.10465

243.2

[M+CH3COO]-

699.12030

247.1

[M+Na-2H]-

661.08112

261.3

[M]+

640.10590

255.3

[M]-

640.10700

255.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Quercetin 3-(2-caffeoylglucuronoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe