CID 505277

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

Structural Information

Molecular Formula
C24H22Cl2N4O4
SMILES
CN(CCO)C(=O)C1=CC=C(C=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C24H22Cl2N4O4/c1-29(11-12-31)24(34)17-4-6-18(7-5-17)30(15-16-3-8-19(25)20(26)13-16)22(33)14-21(32)23-27-9-2-10-28-23/h2-10,13,31H,11-12,14-15H2,1H3
InChIKey
JDIWXWDVPJOMHW-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-(2-hydroxyethyl)-N-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.1018 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.10908 211.2
[M+Na]+ 523.09102 215.9
[M-H]- 499.09452 218.5
[M+NH4]+ 518.13562 215.8
[M+K]+ 539.06496 211.2
[M+H-H2O]+ 483.09906 200.4
[M+HCOO]- 545.10000 221.4
[M+CH3COO]- 559.11565 244.8
[M+Na-2H]- 521.07647 210.2
[M]+ 500.10125 218.3
[M]- 500.10235 218.3
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.