CID 505187

5-[(3,4-dichloro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-n,n,n'-trimethyl-isophthalamide

Structural Information

Molecular Formula
C25H23Cl2N5O4
SMILES
CNC(=O)C1=CC(=CC(=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3)C(=O)N(C)C
InChI
InChI=1S/C25H23Cl2N5O4/c1-28-24(35)16-10-17(25(36)31(2)3)12-18(11-16)32(14-15-5-6-19(26)20(27)9-15)22(34)13-21(33)23-29-7-4-8-30-23/h4-12H,13-14H2,1-3H3,(H,28,35)
InChIKey
CPCQTYKCIYRPIA-UHFFFAOYSA-N
Compound name
5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.11273 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.12001 219.1
[M+Na]+ 550.10195 223.8
[M-H]- 526.10545 228.1
[M+NH4]+ 545.14655 223.2
[M+K]+ 566.07589 220.2
[M+H-H2O]+ 510.10999 208.3
[M+HCOO]- 572.11093 230.7
[M+CH3COO]- 586.12658 255.7
[M+Na-2H]- 548.08740 217.0
[M]+ 527.11218 227.0
[M]- 527.11328 227.0
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.