PubChemLite - Quercetin 3-acetate 7,3',4'-tri-o-sulfate (C17H12O17S3)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(OC2=CC(=CC(=C2C1=O)O)OS(=O)(=O)O)C3=CC(=C(C=C3)OS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C17H12O17S3/c1-7(18)30-17-15(20)14-10(19)5-9(32-35(21,22)23)6-13(14)31-16(17)8-2-3-11(33-36(24,25)26)12(4-8)34-37(27,28)29/h2-6,19H,1H3,(H,21,22,23)(H,24,25,26)(H,27,28,29)

InChIKey

LCINYMHJQYBADK-UHFFFAOYSA-N

Compound name

[2-(3,4-disulfooxyphenyl)-5-hydroxy-4-oxo-7-sulfooxychromen-3-yl] acetate

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]+	584.93093	211.2
[M+Na]+	606.91287	212.8
[M-H]-	582.91637	211.3
[M+NH4]+	601.95747	209.2
[M+K]+	622.88681	213.4
[M+H-H2O]+	566.92091	203.6
[M+HCOO]-	628.92185	210.3
[M+CH3COO]-	642.93750	238.3
[M+Na-2H]-	604.89832	221.7
[M]+	583.92310	224.2
[M]-	583.92420	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.93093

211.2

[M+Na]+

606.91287

212.8

[M-H]-

582.91637

211.3

[M+NH4]+

601.95747

209.2

[M+K]+

622.88681

213.4

[M+H-H2O]+

566.92091

203.6

[M+HCOO]-

628.92185

210.3

[M+CH3COO]-

642.93750

238.3

[M+Na-2H]-

604.89832

221.7

[M]+

583.92310

224.2

[M]-

583.92420

224.2

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

Quercetin 3-acetate 7,3',4'-tri-o-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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