CID 505286

2-chloro-4-[(3,4-dichloro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-n-methyl-n-phenyl-benzamide

Structural Information

Molecular Formula
C28H21Cl3N4O3
SMILES
CN(C1=CC=CC=C1)C(=O)C2=C(C=C(C=C2)N(CC3=CC(=C(C=C3)Cl)Cl)C(=O)CC(=O)C4=NC=CC=N4)Cl
InChI
InChI=1S/C28H21Cl3N4O3/c1-34(19-6-3-2-4-7-19)28(38)21-10-9-20(15-23(21)30)35(17-18-8-11-22(29)24(31)14-18)26(37)16-25(36)27-32-12-5-13-33-27/h2-15H,16-17H2,1H3
InChIKey
OSAMFYRALQYXDW-UHFFFAOYSA-N
Compound name
2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-methyl-N-phenylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.06793 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.07521 223.9
[M+Na]+ 589.05715 229.3
[M-H]- 565.06065 233.7
[M+NH4]+ 584.10175 226.5
[M+K]+ 605.03109 223.6
[M+H-H2O]+ 549.06519 211.6
[M+HCOO]- 611.06613 229.5
[M+CH3COO]- 625.08178 256.3
[M+Na-2H]- 587.04260 222.1
[M]+ 566.06738 231.5
[M]- 566.06848 231.5
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.