CID 505046

3-(5-benzyl-pyrimidin-2-yl)-n-(3-dimethylsulfamoyl-phenyl)-n-naphthalen-2-ylmethyl-3-oxo-propionamide

Structural Information

Molecular Formula
C33H30N4O4S
SMILES
CN(C)S(=O)(=O)C1=CC=CC(=C1)N(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C4=NC=C(C=N4)CC5=CC=CC=C5
InChI
InChI=1S/C33H30N4O4S/c1-36(2)42(40,41)30-14-8-13-29(19-30)37(23-25-15-16-27-11-6-7-12-28(27)18-25)32(39)20-31(38)33-34-21-26(22-35-33)17-24-9-4-3-5-10-24/h3-16,18-19,21-22H,17,20,23H2,1-2H3
InChIKey
AHYLRNHFYFYBDK-UHFFFAOYSA-N
Compound name
3-(5-benzylpyrimidin-2-yl)-N-[3-(dimethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.1988 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.20608 237.6
[M+Na]+ 601.18802 240.0
[M-H]- 577.19152 249.1
[M+NH4]+ 596.23262 238.1
[M+K]+ 617.16196 235.1
[M+H-H2O]+ 561.19606 223.7
[M+HCOO]- 623.19700 250.2
[M+CH3COO]- 637.21265 262.3
[M+Na-2H]- 599.17347 240.4
[M]+ 578.19825 241.9
[M]- 578.19935 241.9
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.