PubChemLite - Gossypetin 8-glucoside 3-sulfate (C21H20O16S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)OS(=O)(=O)O)O)O

InChI

InChI=1S/C21H20O16S/c22-5-11-13(27)15(29)16(30)21(34-11)36-18-10(26)4-9(25)12-14(28)20(37-38(31,32)33)17(35-19(12)18)6-1-2-7(23)8(24)3-6/h1-4,11,13,15-16,21-27,29-30H,5H2,(H,31,32,33)

InChIKey

DMAOYRIREVHKFQ-UHFFFAOYSA-N

Compound name

[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] hydrogen sulfate

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]+	561.05448	221.7
[M+Na]+	583.03642	227.8
[M-H]-	559.03992	218.7
[M+NH4]+	578.08102	224.0
[M+K]+	599.01036	221.0
[M+H-H2O]+	543.04446	213.3
[M+HCOO]-	605.04540	226.2
[M+CH3COO]-	619.06105	230.5
[M+Na-2H]-	581.02187	241.6
[M]+	560.04665	233.1
[M]-	560.04775	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.05448

221.7

[M+Na]+

583.03642

227.8

[M-H]-

559.03992

218.7

[M+NH4]+

578.08102

224.0

[M+K]+

599.01036

221.0

[M+H-H2O]+

543.04446

213.3

[M+HCOO]-

605.04540

226.2

[M+CH3COO]-

619.06105

230.5

[M+Na-2H]-

581.02187

241.6

[M]+

560.04665

233.1

[M]-

560.04775

233.1

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

Gossypetin 8-glucoside 3-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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