CID 135434220

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

Structural Information

Molecular Formula
C20H19N3O6S
SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)NC2=CC=CC=C2C3=NC(=C(C(=O)N3)O)C(=O)O)C
InChI
InChI=1S/C20H19N3O6S/c1-10-8-11(2)17(12(3)9-10)30(28,29)23-14-7-5-4-6-13(14)18-21-15(20(26)27)16(24)19(25)22-18/h4-9,23-24H,1-3H3,(H,26,27)(H,21,22,25)
InChIKey
MTTURCDVEWAXHH-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[2-[(2,4,6-trimethylphenyl)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 198.8
[M+Na]+ 452.08868 207.4
[M-H]- 428.09218 203.4
[M+NH4]+ 447.13328 203.9
[M+K]+ 468.06262 200.9
[M+H-H2O]+ 412.09672 189.7
[M+HCOO]- 474.09766 210.1
[M+CH3COO]- 488.11331 224.0
[M+Na-2H]- 450.07413 199.1
[M]+ 429.09891 201.5
[M]- 429.10001 201.5
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.