CID 505276

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

Structural Information

Molecular Formula
C28H22Cl2N4O3
SMILES
CN(C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)N(CC3=CC(=C(C=C3)Cl)Cl)C(=O)CC(=O)C4=NC=CC=N4
InChI
InChI=1S/C28H22Cl2N4O3/c1-33(21-6-3-2-4-7-21)28(37)20-9-11-22(12-10-20)34(18-19-8-13-23(29)24(30)16-19)26(36)17-25(35)27-31-14-5-15-32-27/h2-16H,17-18H2,1H3
InChIKey
LMRXZTKBIDKUNK-UHFFFAOYSA-N
Compound name
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

532.1069 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.11418 221.4
[M+Na]+ 555.09612 225.8
[M-H]- 531.09962 232.2
[M+NH4]+ 550.14072 224.5
[M+K]+ 571.07006 220.2
[M+H-H2O]+ 515.10416 208.3
[M+HCOO]- 577.10510 232.1
[M+CH3COO]- 591.12075 252.1
[M+Na-2H]- 553.08157 221.0
[M]+ 532.10635 227.6
[M]- 532.10745 227.6
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.