Quercetin 4',7-diglucoside (C27H30O17)

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)O)O)OC5C(C(C(C(O5)CO)O)O)O

InChI

InChI=1S/C27H30O17/c28-6-14-17(32)20(35)23(38)26(43-14)40-9-4-11(31)16-13(5-9)41-25(22(37)19(16)34)8-1-2-12(10(30)3-8)42-27-24(39)21(36)18(33)15(7-29)44-27/h1-5,14-15,17-18,20-21,23-24,26-33,35-39H,6-7H2

InChIKey

QZXHFNCQMMUANB-UHFFFAOYSA-N

Compound name

3,5-dihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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]+	627.155576	236.3
[M+Na]+	649.137518	239.9
[M-H]-	625.141024	231.8
[M+NH4]+	644.182123	237.6
[M+K]+	665.111458	236.8
[M+H-H2O]+	609.145560	229.9
[M+HCOO]-	671.146501	239.6
[M+CH3COO]-	685.162151	243.6
[M+Na-2H]-	647.122966	259.7
[M]+	626.14775142	244.6
[M]-	626.14884858	244.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.155576

236.3

[M+Na]+

649.137518

239.9

[M-H]-

625.141024

231.8

[M+NH4]+

644.182123

237.6

[M+K]+

665.111458

236.8

[M+H-H2O]+

609.145560

229.9

[M+HCOO]-

671.146501

239.6

[M+CH3COO]-

685.162151

243.6

[M+Na-2H]-

647.122966

259.7

[M]+

626.14775142

244.6

[M]-

626.14884858

244.6

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

Quercetin 4',7-diglucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe