CID 135434253

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

Structural Information

Molecular Formula
C21H21N3O6S
SMILES
CC(C)(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/C21H21N3O6S/c1-21(2,3)12-8-10-13(11-9-12)31(29,30)24-15-7-5-4-6-14(15)18-22-16(20(27)28)17(25)19(26)23-18/h4-11,24-25H,1-3H3,(H,27,28)(H,22,23,26)
InChIKey
APHOWRJTKDDMQN-UHFFFAOYSA-N
Compound name
2-[2-[(4-tert-butylphenyl)sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.1151 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.12238 202.7
[M+Na]+ 466.10432 209.4
[M-H]- 442.10782 206.6
[M+NH4]+ 461.14892 206.7
[M+K]+ 482.07826 203.4
[M+H-H2O]+ 426.11236 193.6
[M+HCOO]- 488.11330 212.2
[M+CH3COO]- 502.12895 223.9
[M+Na-2H]- 464.08977 205.3
[M]+ 443.11455 204.1
[M]- 443.11565 204.1
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.