CID 135434232

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

Structural Information

Molecular Formula
C23H17N3O6S
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC=C3C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C23H17N3O6S/c27-20-19(23(29)30)24-21(25-22(20)28)17-8-4-5-9-18(17)26-33(31,32)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13,26-27H,(H,29,30)(H,24,25,28)
InChIKey
SFYQWWBPFYTOSB-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[2-[(4-phenylphenyl)sulfonylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.0838 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.09108 205.5
[M+Na]+ 486.07302 212.3
[M-H]- 462.07652 212.4
[M+NH4]+ 481.11762 207.9
[M+K]+ 502.04696 205.0
[M+H-H2O]+ 446.08106 194.8
[M+HCOO]- 508.08200 217.2
[M+CH3COO]- 522.09765 226.6
[M+Na-2H]- 484.05847 208.7
[M]+ 463.08325 205.6
[M]- 463.08435 205.6
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.