CID 135434254

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

Structural Information

Molecular Formula
C18H15N3O7S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H15N3O7S/c1-28-10-6-8-11(9-7-10)29(26,27)21-13-5-3-2-4-12(13)16-19-14(18(24)25)15(22)17(23)20-16/h2-9,21-22H,1H3,(H,24,25)(H,19,20,23)
InChIKey
ZGUOICYJNUPGGW-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.06308 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.07036 192.0
[M+Na]+ 440.05230 199.5
[M-H]- 416.05580 196.1
[M+NH4]+ 435.09690 196.9
[M+K]+ 456.02624 193.9
[M+H-H2O]+ 400.06034 182.5
[M+HCOO]- 462.06128 204.3
[M+CH3COO]- 476.07693 217.8
[M+Na-2H]- 438.03775 195.0
[M]+ 417.06253 194.5
[M]- 417.06363 194.5
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.