CID 5280403

Quercetin 3,4'-bissulfate

Structural Information

Molecular Formula
C15H10O13S2
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)O)OS(=O)(=O)O
InChI
InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)
InChIKey
MUUFJLJGMRBUTO-UHFFFAOYSA-N
Compound name
[5,7-dihydroxy-2-(3-hydroxy-4-sulfooxyphenyl)-4-oxochromen-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

461.95627 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.96355 189.6
[M+Na]+ 484.94549 196.4
[M-H]- 460.94899 191.3
[M+NH4]+ 479.99009 193.6
[M+K]+ 500.91943 195.1
[M+H-H2O]+ 444.95353 182.7
[M+HCOO]- 506.95447 194.3
[M+CH3COO]- 520.97012 217.9
[M+Na-2H]- 482.93094 197.9
[M]+ 461.95572 198.6
[M]- 461.95682 198.6
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