CID 505139

N-(3,4-dichloro-benzyl)-3-oxo-n-[3-(1-oxo-1-pyrimidin-2-yl-propane-2-sulfonyl)-phenyl]-3-pyrimidin-2-yl-propionamide

Structural Information

Molecular Formula
C27H21Cl2N5O5S
SMILES
CC(C(=O)C1=NC=CC=N1)S(=O)(=O)C2=CC=CC(=C2)N(CC3=CC(=C(C=C3)Cl)Cl)C(=O)CC(=O)C4=NC=CC=N4
InChI
InChI=1S/C27H21Cl2N5O5S/c1-17(25(37)27-32-11-4-12-33-27)40(38,39)20-6-2-5-19(14-20)34(16-18-7-8-21(28)22(29)13-18)24(36)15-23(35)26-30-9-3-10-31-26/h2-14,17H,15-16H2,1H3
InChIKey
MELYRDLCSANXKL-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(1-oxo-1-pyrimidin-2-ylpropan-2-yl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.064 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.07128 222.6
[M+Na]+ 620.05322 227.6
[M-H]- 596.05672 230.8
[M+NH4]+ 615.09782 220.7
[M+K]+ 636.02716 222.0
[M+H-H2O]+ 580.06126 210.7
[M+HCOO]- 642.06220 223.4
[M+CH3COO]- 656.07785 254.2
[M+Na-2H]- 618.03867 223.7
[M]+ 597.06345 230.8
[M]- 597.06455 230.8
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.