CID 505176

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

Structural Information

Molecular Formula
C24H23ClN4O4
SMILES
CN(C)C(=O)C1=CC(=CC=C1)N(CC2=CC(=C(C=C2)OC)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C24H23ClN4O4/c1-28(2)24(32)17-6-4-7-18(13-17)29(15-16-8-9-21(33-3)19(25)12-16)22(31)14-20(30)23-26-10-5-11-27-23/h4-13H,14-15H2,1-3H3
InChIKey
RJVRDBHEYDXJRZ-UHFFFAOYSA-N
Compound name
3-[(3-chloro-4-methoxyphenyl)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

466.14078 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.14806 208.5
[M+Na]+ 489.13000 213.2
[M-H]- 465.13350 217.8
[M+NH4]+ 484.17460 214.5
[M+K]+ 505.10394 210.1
[M+H-H2O]+ 449.13804 196.6
[M+HCOO]- 511.13898 224.9
[M+CH3COO]- 525.15463 243.6
[M+Na-2H]- 487.11545 208.3
[M]+ 466.14023 215.7
[M]- 466.14133 215.7
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.