CID 505147

N-(3,4-dichloro-benzyl)-3-oxo-n-[3-(2-oxo-2-pyrimidin-2-yl-ethanesulfonyl)-phenyl]-3-pyrimidin-2-yl-propionamide

Structural Information

Molecular Formula
C26H19Cl2N5O5S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)CC(=O)C2=NC=CC=N2)N(CC3=CC(=C(C=C3)Cl)Cl)C(=O)CC(=O)C4=NC=CC=N4
InChI
InChI=1S/C26H19Cl2N5O5S/c27-20-7-6-17(12-21(20)28)15-33(24(36)14-22(34)25-29-8-2-9-30-25)18-4-1-5-19(13-18)39(37,38)16-23(35)26-31-10-3-11-32-26/h1-13H,14-16H2
InChIKey
KXRSAFWKEDZKID-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(2-oxo-2-pyrimidin-2-ylethyl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.0484 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.05568 221.5
[M+Na]+ 606.03762 227.3
[M-H]- 582.04112 229.7
[M+NH4]+ 601.08222 220.2
[M+K]+ 622.01156 221.1
[M+H-H2O]+ 566.04566 209.3
[M+HCOO]- 628.04660 223.4
[M+CH3COO]- 642.06225 250.7
[M+Na-2H]- 604.02307 223.5
[M]+ 583.04785 229.6
[M]- 583.04895 229.6
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.