PubChemLite - Quercetin 3,3',7-trissulfate(3-) (C15H10O16S3)

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)O

InChI

InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)

InChIKey

WWSKELVNYRIPTL-UHFFFAOYSA-N

Compound name

[2-hydroxy-5-(5-hydroxy-4-oxo-3,7-disulfooxychromen-2-yl)phenyl] 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]+	542.92038	209.8
[M+Na]+	564.90232	215.4
[M+NH4]+	559.94692	208.4
[M+K]+	580.87626	210.2
[M-H]-	540.90582	205.3
[M+Na-2H]-	562.88777	226.8
[M]+	541.91255	210.0
[M]-	541.91365	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.92038

209.8

[M+Na]+

564.90232

215.4

[M+NH4]+

559.94692

208.4

[M+K]+

580.87626

210.2

[M-H]-

540.90582

205.3

[M+Na-2H]-

562.88777

226.8

[M]+

541.91255

210.0

[M]-

541.91365

210.0

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

Quercetin 3,3',7-trissulfate(3-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe