CID 135434330

5,6-dihydroxy-2-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]phenyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C20H15F3N4O6
SMILES
C1=CC=C(C(=C1)CNC(=O)NC2=CC=CC(=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)OC(F)(F)F
InChI
InChI=1S/C20H15F3N4O6/c21-20(22,23)33-13-7-2-1-4-11(13)9-24-19(32)25-12-6-3-5-10(8-12)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
ZZJQEWIAAQPFMX-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.09436 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.10164 201.7
[M+Na]+ 487.08358 207.9
[M-H]- 463.08708 201.9
[M+NH4]+ 482.12818 203.9
[M+K]+ 503.05752 202.5
[M+H-H2O]+ 447.09162 188.6
[M+HCOO]- 509.09256 214.8
[M+CH3COO]- 523.10821 230.7
[M+Na-2H]- 485.06903 203.2
[M]+ 464.09381 197.5
[M]- 464.09491 197.5
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.