PubChemLite - Quercetin 3-rutinoside 4'-glucoside (C33H40O21)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)OC6C(C(C(C(O6)CO)O)O)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)18-13(37)5-11(35)6-15(18)50-29(30)10-2-3-14(12(36)4-10)51-32-27(46)24(43)20(39)16(7-34)52-32/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3

InChIKey

VLWGTVNAOQPEJO-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-[(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	260.8
[M+Na]+	795.19546	264.0
[M-H]-	771.19896	257.2
[M+NH4]+	790.24006	262.4
[M+K]+	811.16940	261.6
[M+H-H2O]+	755.20350	258.2
[M+HCOO]-	817.20444	263.7
[M+CH3COO]-	831.22009	267.1
[M+Na-2H]-	793.18091	286.9
[M]+	772.20569	269.2
[M]-	772.20679	269.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

773.21352

260.8

[M+Na]+

795.19546

264.0

[M-H]-

771.19896

257.2

[M+NH4]+

790.24006

262.4

[M+K]+

811.16940

261.6

[M+H-H2O]+

755.20350

258.2

[M+HCOO]-

817.20444

263.7

[M+CH3COO]-

831.22009

267.1

[M+Na-2H]-

793.18091

286.9

[M]+

772.20569

269.2

[M]-

772.20679

269.2

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

Quercetin 3-rutinoside 4'-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe