PubChemLite - Quercetin 3-rutinoside 7-galactoside (C33H40O21)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O

InChI

InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(50-32-27(46)24(43)20(39)16(7-34)52-32)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3

InChIKey

SPUFXPFDJYNCFD-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]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]+	773.21352	259.3
[M+Na]+	795.19546	259.8
[M+NH4]+	790.24006	259.7
[M+K]+	811.16940	266.9
[M-H]-	771.19896	253.9
[M+Na-2H]-	793.18091	281.7
[M]+	772.20569	258.1
[M]-	772.20679	258.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

773.21352

259.3

[M+Na]+

795.19546

259.8

[M+NH4]+

790.24006

259.7

[M+K]+

811.16940

266.9

[M-H]-

771.19896

253.9

[M+Na-2H]-

793.18091

281.7

[M]+

772.20569

258.1

[M]-

772.20679

258.1

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

Quercetin 3-rutinoside 7-galactoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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