CID 505288

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

Structural Information

Molecular Formula
C24H21Cl3N4O4
SMILES
CN(CCO)C(=O)C1=C(C=C(C=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3)Cl
InChI
InChI=1S/C24H21Cl3N4O4/c1-30(9-10-32)24(35)17-5-4-16(12-19(17)26)31(14-15-3-6-18(25)20(27)11-15)22(34)13-21(33)23-28-7-2-8-29-23/h2-8,11-12,32H,9-10,13-14H2,1H3
InChIKey
LJFOTLMIGTUEES-UHFFFAOYSA-N
Compound name
2-chloro-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

534.06287 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.07015 213.5
[M+Na]+ 557.05209 219.1
[M-H]- 533.05559 220.0
[M+NH4]+ 552.09669 217.6
[M+K]+ 573.02603 214.3
[M+H-H2O]+ 517.06013 203.7
[M+HCOO]- 579.06107 218.6
[M+CH3COO]- 593.07672 249.3
[M+Na-2H]- 555.03754 211.2
[M]+ 534.06232 221.7
[M]- 534.06342 221.7
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.