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 228.9
[M+Na]+ 518.31152 227.5
[M-H]- 494.31502 234.2
[M+NH4]+ 513.35612 234.7
[M+K]+ 534.28546 216.9
[M+H-H2O]+ 478.31956 219.3
[M+HCOO]- 540.32050 242.8
[M+CH3COO]- 554.33615 235.3
[M+Na-2H]- 516.29697 228.3
[M]+ 495.32175 228.1
[M]- 495.32285 228.1
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