CID 135434348

2-[3-({[(2,4-dimethylphenyl)ethyl]amino}carbonylamino)phenyl]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C22H22N4O5
SMILES
CC1=CC(=C(C=C1)C(C)NC(=O)NC2=CC=CC(=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)C
InChI
InChI=1S/C22H22N4O5/c1-11-7-8-16(12(2)9-11)13(3)23-22(31)24-15-6-4-5-14(10-15)19-25-17(21(29)30)18(27)20(28)26-19/h4-10,13,27H,1-3H3,(H,29,30)(H2,23,24,31)(H,25,26,28)
InChIKey
LMOWRUBJVPPSGR-UHFFFAOYSA-N
Compound name
2-[3-[1-(2,4-dimethylphenyl)ethylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.15903 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.16631 200.6
[M+Na]+ 445.14825 206.3
[M-H]- 421.15175 204.9
[M+NH4]+ 440.19285 205.0
[M+K]+ 461.12219 201.3
[M+H-H2O]+ 405.15629 190.2
[M+HCOO]- 467.15723 216.7
[M+CH3COO]- 481.17288 229.0
[M+Na-2H]- 443.13370 199.5
[M]+ 422.15848 199.4
[M]- 422.15958 199.4
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.