CID 505188

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

Structural Information

Molecular Formula
C24H21Cl2N5O4
SMILES
CN(C)C(=O)C1=CC(=CC(=C1)C(=O)N)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C24H21Cl2N5O4/c1-30(2)24(35)16-9-15(22(27)34)10-17(11-16)31(13-14-4-5-18(25)19(26)8-14)21(33)12-20(32)23-28-6-3-7-29-23/h3-11H,12-13H2,1-2H3,(H2,27,34)
InChIKey
ZUNKOQGSJGTCHL-UHFFFAOYSA-N
Compound name
5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.09705 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.10433 214.9
[M+Na]+ 536.08627 220.1
[M-H]- 512.08977 223.7
[M+NH4]+ 531.13087 219.3
[M+K]+ 552.06021 216.3
[M+H-H2O]+ 496.09431 204.4
[M+HCOO]- 558.09525 226.3
[M+CH3COO]- 572.11090 253.2
[M+Na-2H]- 534.07172 212.4
[M]+ 513.09650 221.7
[M]- 513.09760 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.