CID 505201

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

Structural Information

Molecular Formula
C23H22ClN5O3
SMILES
CN(C)C(=O)C1=CC(=CC=C1)N(CC2=CC(=C(C=C2)N)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C23H22ClN5O3/c1-28(2)23(32)16-5-3-6-17(12-16)29(14-15-7-8-19(25)18(24)11-15)21(31)13-20(30)22-26-9-4-10-27-22/h3-12H,13-14,25H2,1-2H3
InChIKey
AMWWBLOAPLDDIB-UHFFFAOYSA-N
Compound name
3-[(4-amino-3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.1411 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.14838 206.6
[M+Na]+ 474.13032 211.1
[M-H]- 450.13382 215.6
[M+NH4]+ 469.17492 212.8
[M+K]+ 490.10426 207.4
[M+H-H2O]+ 434.13836 195.0
[M+HCOO]- 496.13930 223.7
[M+CH3COO]- 510.15495 243.4
[M+Na-2H]- 472.11577 206.4
[M]+ 451.14055 210.6
[M]- 451.14165 210.6
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.