PubChemLite - Quercetin-3,4'-o-di-beta-glucoside (C27H30O17)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

RPVIQWDFJPYNJM-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[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]+	627.15558	234.7
[M+Na]+	649.13752	235.5
[M+NH4]+	644.18212	234.9
[M+K]+	665.11146	241.5
[M-H]-	625.14102	228.5
[M+Na-2H]-	647.12297	254.5
[M]+	626.14775	233.0
[M]-	626.14885	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.15558

234.7

[M+Na]+

649.13752

235.5

[M+NH4]+

644.18212

234.9

[M+K]+

665.11146

241.5

[M-H]-

625.14102

228.5

[M+Na-2H]-

647.12297

254.5

[M]+

626.14775

233.0

[M]-

626.14885

233.0

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

Quercetin-3,4'-o-di-beta-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe