PubChemLite - Quercetin 3,7,3',4'-tetra-o-sulfate (C15H10O19S4)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C15H10O19S4/c16-8-4-7(31-35(18,19)20)5-11-12(8)13(17)15(34-38(27,28)29)14(30-11)6-1-2-9(32-36(21,22)23)10(3-6)33-37(24,25)26/h1-5,16H,(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)

InChIKey

OMQGPSILOWIPLU-UHFFFAOYSA-N

Compound name

[2-(3,4-disulfooxyphenyl)-5-hydroxy-4-oxo-3-sulfooxychromen-7-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]+	622.87721	203.5
[M+Na]+	644.85915	214.2
[M-H]-	620.86265	205.0
[M+NH4]+	639.90375	208.2
[M+K]+	660.83309	201.2
[M+H-H2O]+	604.86719	196.1
[M+HCOO]-	666.86813	210.7
[M+CH3COO]-	680.88378	240.2
[M+Na-2H]-	642.84460	219.0
[M]+	621.86938	222.7
[M]-	621.87048	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.87721

203.5

[M+Na]+

644.85915

214.2

[M-H]-

620.86265

205.0

[M+NH4]+

639.90375

208.2

[M+K]+

660.83309

201.2

[M+H-H2O]+

604.86719

196.1

[M+HCOO]-

666.86813

210.7

[M+CH3COO]-

680.88378

240.2

[M+Na-2H]-

642.84460

219.0

[M]+

621.86938

222.7

[M]-

621.87048

222.7

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

Quercetin 3,7,3',4'-tetra-o-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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