CID 505246

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

Structural Information

Molecular Formula
C26H26Cl2N4O4
SMILES
CC(C)OC1=NC(=NC=C1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC=CC(=C3)C(=O)N(C)C
InChI
InChI=1S/C26H26Cl2N4O4/c1-16(2)36-23-10-11-29-25(30-23)22(33)14-24(34)32(15-17-8-9-20(27)21(28)12-17)19-7-5-6-18(13-19)26(35)31(3)4/h5-13,16H,14-15H2,1-4H3
InChIKey
WFVDSTJBGGRPGQ-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(4-propan-2-yloxypyrimidin-2-yl)propanoyl]amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.1331 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.14038 218.9
[M+Na]+ 551.12232 223.8
[M-H]- 527.12582 227.7
[M+NH4]+ 546.16692 223.3
[M+K]+ 567.09626 220.2
[M+H-H2O]+ 511.13036 207.9
[M+HCOO]- 573.13130 229.0
[M+CH3COO]- 587.14695 254.6
[M+Na-2H]- 549.10777 215.7
[M]+ 528.13255 228.5
[M]- 528.13365 228.5
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.