CID 3039966

1-methyl-1-(2-(4-(2-octyloxybenzamido)benzoyloxy)ethyl)piperidium bromide

Structural Information

Molecular Formula
C30H43N2O4
SMILES
CCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[N+]3(CCCCC3)C
InChI
InChI=1S/C30H42N2O4/c1-3-4-5-6-7-13-23-35-28-15-10-9-14-27(28)29(33)31-26-18-16-25(17-19-26)30(34)36-24-22-32(2)20-11-8-12-21-32/h9-10,14-19H,3-8,11-13,20-24H2,1-2H3/p+1
InChIKey
QTIHSDIIWJOCJO-UHFFFAOYSA-O
Compound name
2-(1-methylpiperidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

495.3223 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.32958 226.3
[M+Na]+ 518.31152 238.0
[M+NH4]+ 513.35612 233.5
[M+K]+ 534.28546 228.0
[M-H]- 494.31502 232.5
[M+Na-2H]- 516.29697 234.1
[M]+ 495.32175 230.0
[M]- 495.32285 230.0
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

patents stripe