CID 505338

4-[(3,4-dichlorophenyl)methyl-[3-(4,6-dimethoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]benzoic acid

Structural Information

Molecular Formula
C23H19Cl2N3O6
SMILES
COC1=CC(=NC(=N1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC=C(C=C3)C(=O)O)OC
InChI
InChI=1S/C23H19Cl2N3O6/c1-33-19-11-20(34-2)27-22(26-19)18(29)10-21(30)28(12-13-3-8-16(24)17(25)9-13)15-6-4-14(5-7-15)23(31)32/h3-9,11H,10,12H2,1-2H3,(H,31,32)
InChIKey
IJANPICKDCMTOQ-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)methyl-[3-(4,6-dimethoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.0651 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.07238 206.8
[M+Na]+ 526.05432 213.8
[M-H]- 502.05782 213.8
[M+NH4]+ 521.09892 211.4
[M+K]+ 542.02826 209.9
[M+H-H2O]+ 486.06236 196.7
[M+HCOO]- 548.06330 216.1
[M+CH3COO]- 562.07895 241.4
[M+Na-2H]- 524.03977 205.4
[M]+ 503.06455 216.5
[M]- 503.06565 216.5
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.