CID 505103

3-(5-benzyl-1h-[1,2,4]triazol-3-yl)-n-(3-dimethylsulfamoyl-phenyl)-n-naphthalen-2-ylmethyl-3-oxo-propionamide

Structural Information

Molecular Formula
C31H29N5O4S
SMILES
CN(C)S(=O)(=O)C1=CC=CC(=C1)N(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C4=NNC(=N4)CC5=CC=CC=C5
InChI
InChI=1S/C31H29N5O4S/c1-35(2)41(39,40)27-14-8-13-26(19-27)36(21-23-15-16-24-11-6-7-12-25(24)17-23)30(38)20-28(37)31-32-29(33-34-31)18-22-9-4-3-5-10-22/h3-17,19H,18,20-21H2,1-2H3,(H,32,33,34)
InChIKey
UQQAZCRBZIHKRJ-UHFFFAOYSA-N
Compound name
3-(5-benzyl-1H-1,2,4-triazol-3-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

567.19403 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.20131 233.2
[M+Na]+ 590.18325 237.1
[M-H]- 566.18675 244.1
[M+NH4]+ 585.22785 234.7
[M+K]+ 606.15719 231.8
[M+H-H2O]+ 550.19129 221.3
[M+HCOO]- 612.19223 246.4
[M+CH3COO]- 626.20788 238.8
[M+Na-2H]- 588.16870 235.0
[M]+ 567.19348 238.5
[M]- 567.19458 238.5
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.