PubChemLite - Quercetin 3,4',7-trissulfate (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)O)OS(=O)(=O)O

InChI

InChI=1S/C15H10O16S3/c16-8-3-6(1-2-10(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

OHGDJKUWKHBWFH-UHFFFAOYSA-N

Compound name

[2-hydroxy-4-(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	203.2
[M+Na]+	564.90232	206.2
[M-H]-	540.90582	202.5
[M+NH4]+	559.94692	202.6
[M+K]+	580.87626	205.1
[M+H-H2O]+	524.91036	196.1
[M+HCOO]-	586.91130	202.2
[M+CH3COO]-	600.92695	229.4
[M+Na-2H]-	562.88777	216.7
[M]+	541.91255	212.6
[M]-	541.91365	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.92038

203.2

[M+Na]+

564.90232

206.2

[M-H]-

540.90582

202.5

[M+NH4]+

559.94692

202.6

[M+K]+

580.87626

205.1

[M+H-H2O]+

524.91036

196.1

[M+HCOO]-

586.91130

202.2

[M+CH3COO]-

600.92695

229.4

[M+Na-2H]-

562.88777

216.7

[M]+

541.91255

212.6

[M]-

541.91365

212.6

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

Quercetin 3,4',7-trissulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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