CID 505025

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

Structural Information

Molecular Formula
C27H27N5O3
SMILES
CCC1=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/C27H27N5O3/c1-4-24-28-26(30-29-24)23(33)16-25(34)32(22-11-7-10-21(15-22)27(35)31(2)3)17-18-12-13-19-8-5-6-9-20(19)14-18/h5-15H,4,16-17H2,1-3H3,(H,28,29,30)
InChIKey
SAAXITXKPDBKBL-UHFFFAOYSA-N
Compound name
3-[[3-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.2114 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.21868 213.7
[M+Na]+ 492.20062 217.7
[M-H]- 468.20412 221.9
[M+NH4]+ 487.24522 219.3
[M+K]+ 508.17456 213.4
[M+H-H2O]+ 452.20866 201.4
[M+HCOO]- 514.20960 232.3
[M+CH3COO]- 528.22525 244.4
[M+Na-2H]- 490.18607 213.4
[M]+ 469.21085 217.5
[M]- 469.21195 217.5
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.