CID 44259330

Quercetin 7,4'-disulfate

Structural Information

Molecular Formula
C15H10O12S3
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=S)O)O)O)O)OS(=O)(=O)O
InChI
InChI=1S/C15H10O12S3/c16-8-3-6(1-2-10(8)27-29(20,21)22)15-14(19)13(18)12-9(17)4-7(5-11(12)25-15)26-30(23,24)28/h1-5,16-17,19H,(H,20,21,22)(H,23,24,28)
InChIKey
UWLXYQWGCWNLEY-UHFFFAOYSA-N
Compound name
[4-(3,5-dihydroxy-7-hydroxysulfonothioyloxy-4-oxochromen-2-yl)-2-hydroxyphenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

477.93344 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.94072 194.5
[M+Na]+ 500.92266 200.3
[M-H]- 476.92616 194.5
[M+NH4]+ 495.96726 197.7
[M+K]+ 516.89660 195.8
[M+H-H2O]+ 460.93070 188.1
[M+HCOO]- 522.93164 194.0
[M+CH3COO]- 536.94729 219.6
[M+Na-2H]- 498.90811 203.1
[M]+ 477.93289 201.1
[M]- 477.93399 201.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe