CID 505113

N,n-dimethyl-3-[[3-(5-methyl-1h-1,2,4-triazol-3-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]benzamide

Structural Information

Molecular Formula
C26H25N5O3
SMILES
CC1=NC(=NN1)C(=O)CC(=O)N(CC2=CC3=CC=CC=C3C=C2)C4=CC=CC(=C4)C(=O)N(C)C
InChI
InChI=1S/C26H25N5O3/c1-17-27-25(29-28-17)23(32)15-24(33)31(22-10-6-9-21(14-22)26(34)30(2)3)16-18-11-12-19-7-4-5-8-20(19)13-18/h4-14H,15-16H2,1-3H3,(H,27,28,29)
InChIKey
LNIKCXGIOLVSCB-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.19574 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.20302 209.4
[M+Na]+ 478.18496 213.8
[M-H]- 454.18846 217.8
[M+NH4]+ 473.22956 215.5
[M+K]+ 494.15890 209.7
[M+H-H2O]+ 438.19300 197.3
[M+HCOO]- 500.19394 228.3
[M+CH3COO]- 514.20959 241.6
[M+Na-2H]- 476.17041 209.5
[M]+ 455.19519 212.8
[M]- 455.19629 212.8
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.