CID 135434189

5,6-dihydroxy-2-[2-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C20H15F3N4O5
SMILES
C1=CC=C(C(=C1)CNC(=O)NC2=CC=CC=C2C3=NC(=C(C(=O)N3)O)C(=O)O)C(F)(F)F
InChI
InChI=1S/C20H15F3N4O5/c21-20(22,23)12-7-3-1-5-10(12)9-24-19(32)25-13-8-4-2-6-11(13)16-26-14(18(30)31)15(28)17(29)27-16/h1-8,28H,9H2,(H,30,31)(H2,24,25,32)(H,26,27,29)
InChIKey
WHWJMWQGKPCXPC-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[2-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.09946 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.10674 199.8
[M+Na]+ 471.08868 206.4
[M-H]- 447.09218 200.1
[M+NH4]+ 466.13328 202.8
[M+K]+ 487.06262 200.1
[M+H-H2O]+ 431.09672 187.0
[M+HCOO]- 493.09766 212.8
[M+CH3COO]- 507.11331 228.3
[M+Na-2H]- 469.07413 201.0
[M]+ 448.09891 194.3
[M]- 448.10001 194.3
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.