CID 135434262

5,6-dihydroxy-2-[2-[(4-isopropylphenyl)sulfonylamino]phenyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C20H19N3O6S
SMILES
CC(C)C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C20H19N3O6S/c1-11(2)12-7-9-13(10-8-12)30(28,29)23-15-6-4-3-5-14(15)18-21-16(20(26)27)17(24)19(25)22-18/h3-11,23-24H,1-2H3,(H,26,27)(H,21,22,25)
InChIKey
LJRBFGYUENLLFZ-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[2-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.09946 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.10674 196.9
[M+Na]+ 452.08868 203.5
[M-H]- 428.09218 200.8
[M+NH4]+ 447.13328 201.4
[M+K]+ 468.06262 197.6
[M+H-H2O]+ 412.09672 187.6
[M+HCOO]- 474.09766 207.4
[M+CH3COO]- 488.11331 222.1
[M+Na-2H]- 450.07413 197.8
[M]+ 429.09891 198.2
[M]- 429.10001 198.2
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.