CID 505352

3-[(3,4-dichlorophenyl)methyl-[3-(4-hydroxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-n,n-dimethyl-benzamide

Structural Information

Molecular Formula
C23H20Cl2N4O4
SMILES
CN(C)C(=O)C1=CC(=CC=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC(=O)N3
InChI
InChI=1S/C23H20Cl2N4O4/c1-28(2)23(33)15-4-3-5-16(11-15)29(13-14-6-7-17(24)18(25)10-14)21(32)12-19(30)22-26-9-8-20(31)27-22/h3-11H,12-13H2,1-2H3,(H,26,27,31)
InChIKey
UTSPBXRIAIAKEL-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(6-oxo-1H-pyrimidin-2-yl)propanoyl]amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.08615 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.09343 206.8
[M+Na]+ 509.07537 213.2
[M-H]- 485.07887 214.8
[M+NH4]+ 504.11997 212.4
[M+K]+ 525.04931 208.2
[M+H-H2O]+ 469.08341 196.6
[M+HCOO]- 531.08435 217.5
[M+CH3COO]- 545.10000 242.8
[M+Na-2H]- 507.06082 205.6
[M]+ 486.08560 213.4
[M]- 486.08670 213.4
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.