PubChemLite - Quercetin 3,4',7-triglucoside (C33H40O22)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O

InChI

InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-10-4-12(38)18-14(5-10)50-29(30(22(18)42)55-33-28(48)25(45)21(41)17(8-36)54-33)9-1-2-13(11(37)3-9)51-32-27(47)24(44)20(40)16(7-35)53-32/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2

InChIKey

JWSWVKOHVSHWQA-UHFFFAOYSA-N

Compound name

5-hydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one

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]+	789.20838	261.9
[M+Na]+	811.19032	264.9
[M-H]-	787.19382	258.3
[M+NH4]+	806.23492	263.4
[M+K]+	827.16426	262.9
[M+H-H2O]+	771.19836	259.6
[M+HCOO]-	833.19930	264.7
[M+CH3COO]-	847.21495	268.0
[M+Na-2H]-	809.17577	287.9
[M]+	788.20055	269.3
[M]-	788.20165	269.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.20838

261.9

[M+Na]+

811.19032

264.9

[M-H]-

787.19382

258.3

[M+NH4]+

806.23492

263.4

[M+K]+

827.16426

262.9

[M+H-H2O]+

771.19836

259.6

[M+HCOO]-

833.19930

264.7

[M+CH3COO]-

847.21495

268.0

[M+Na-2H]-

809.17577

287.9

[M]+

788.20055

269.3

[M]-

788.20165

269.3

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

Quercetin 3,4',7-triglucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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