CID 3039964

Diethylmethyl(2-(3-(2-octyloxybenzamido)benzoyloxy)ethyl)ammonium bromide

Structural Information

Molecular Formula
C29H43N2O4
SMILES
CCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=CC(=C2)C(=O)OCC[N+](C)(CC)CC
InChI
InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-21-34-27-19-13-12-18-26(27)28(32)30-25-17-15-16-24(23-25)29(33)35-22-20-31(4,6-2)7-3/h12-13,15-19,23H,5-11,14,20-22H2,1-4H3/p+1
InChIKey
HOFKLJCDCAYGAI-UHFFFAOYSA-O
Compound name
diethyl-methyl-[2-[3-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

483.3223 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.32958 226.9
[M+Na]+ 506.31152 226.9
[M-H]- 482.31502 232.7
[M+NH4]+ 501.35612 233.9
[M+K]+ 522.28546 217.6
[M+H-H2O]+ 466.31956 218.7
[M+HCOO]- 528.32050 246.5
[M+CH3COO]- 542.33615 241.1
[M+Na-2H]- 504.29697 227.9
[M]+ 483.32175 232.7
[M]- 483.32285 232.7
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.