CID 10348956

Quercetin 3, 3', 4', 7-tetrasulfate

Structural Information

Molecular Formula
C15H10O19S4
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

compound 2d structure
2
Annotation Hits

1
References

0
Patents

621.86993 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.87721 212.0
[M+Na]+ 644.85915 217.8
[M+NH4]+ 639.90375 214.3
[M+K]+ 660.83309 218.9
[M-H]- 620.86265 208.0
[M+Na-2H]- 642.84460 236.7
[M]+ 621.86938 212.2
[M]- 621.87048 212.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.