CID 505200

3-[(4-acetamido-3-chloro-phenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-n,n-dimethyl-benzamide

Structural Information

Molecular Formula
C25H24ClN5O4
SMILES
CC(=O)NC1=C(C=C(C=C1)CN(C2=CC=CC(=C2)C(=O)N(C)C)C(=O)CC(=O)C3=NC=CC=N3)Cl
InChI
InChI=1S/C25H24ClN5O4/c1-16(32)29-21-9-8-17(12-20(21)26)15-31(19-7-4-6-18(13-19)25(35)30(2)3)23(34)14-22(33)24-27-10-5-11-28-24/h4-13H,14-15H2,1-3H3,(H,29,32)
InChIKey
JCBGMWHEWSTGEZ-UHFFFAOYSA-N
Compound name
3-[(4-acetamido-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

493.15167 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.15895 215.3
[M+Na]+ 516.14089 218.7
[M-H]- 492.14439 224.6
[M+NH4]+ 511.18549 219.7
[M+K]+ 532.11483 215.8
[M+H-H2O]+ 476.14893 203.5
[M+HCOO]- 538.14987 231.7
[M+CH3COO]- 552.16552 251.3
[M+Na-2H]- 514.12634 214.4
[M]+ 493.15112 221.0
[M]- 493.15222 221.0
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.