CID 5280362

Quercetin 3-sulfate

Structural Information

Molecular Formula
C15H10O10S
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)O)O
InChI
InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)
InChIKey
DNAYVNOVGHZZLH-UHFFFAOYSA-N
Compound name
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

10
References

162
Patents

381.99948 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.00676 176.5
[M+Na]+ 404.98870 186.0
[M-H]- 380.99220 179.8
[M+NH4]+ 400.03330 184.8
[M+K]+ 420.96264 184.0
[M+H-H2O]+ 364.99674 169.7
[M+HCOO]- 426.99768 187.2
[M+CH3COO]- 441.01333 206.3
[M+Na-2H]- 402.97415 181.6
[M]+ 381.99893 183.1
[M]- 382.00003 183.1
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

patents stripe