CID 135434244

5,6-dihydroxy-2-(2-{[(4-hydroxyphenyl)sulfonyl]amino}phenyl)pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H13N3O7S
SMILES
C1=CC=C(C(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)NS(=O)(=O)C3=CC=C(C=C3)O
InChI
InChI=1S/C17H13N3O7S/c21-9-5-7-10(8-6-9)28(26,27)20-12-4-2-1-3-11(12)15-18-13(17(24)25)14(22)16(23)19-15/h1-8,20-22H,(H,24,25)(H,18,19,23)
InChIKey
CJOWDMHGWDYKCY-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[2-[(4-hydroxyphenyl)sulfonylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.04742 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.05470 187.7
[M+Na]+ 426.03664 195.2
[M-H]- 402.04014 190.7
[M+NH4]+ 421.08124 192.5
[M+K]+ 442.01058 189.1
[M+H-H2O]+ 386.04468 178.8
[M+HCOO]- 448.04562 198.8
[M+CH3COO]- 462.06127 213.0
[M+Na-2H]- 424.02209 190.8
[M]+ 403.04687 188.2
[M]- 403.04797 188.2
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

No patent data available for this compound.