CID 505150

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

Structural Information

Molecular Formula
C24H23Cl2N3O5S
SMILES
CC(C)S(=O)(=O)C1=CC=CC(=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC(=N3)OC
InChI
InChI=1S/C24H23Cl2N3O5S/c1-15(2)35(32,33)18-6-4-5-17(12-18)29(14-16-7-8-19(25)20(26)11-16)23(31)13-21(30)24-27-10-9-22(28-24)34-3/h4-12,15H,13-14H2,1-3H3
InChIKey
LSTFYPUKWSPIQN-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxo-N-(3-propan-2-ylsulfonylphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.07355 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.08083 214.8
[M+Na]+ 558.06277 221.3
[M-H]- 534.06627 223.1
[M+NH4]+ 553.10737 219.4
[M+K]+ 574.03671 216.4
[M+H-H2O]+ 518.07081 205.5
[M+HCOO]- 580.07175 218.9
[M+CH3COO]- 594.08740 245.8
[M+Na-2H]- 556.04822 213.7
[M]+ 535.07300 225.6
[M]- 535.07410 225.6
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.