CID 3039982

4-methyl-4-(2-(4-(2-octyloxybenzamido)benzoyloxy)ethyl)morpolinium bromide

Structural Information

Molecular Formula
C29H41N2O5
SMILES
CCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[N+]3(CCOCC3)C
InChI
InChI=1S/C29H40N2O5/c1-3-4-5-6-7-10-20-35-27-12-9-8-11-26(27)28(32)30-25-15-13-24(14-16-25)29(33)36-23-19-31(2)17-21-34-22-18-31/h8-9,11-16H,3-7,10,17-23H2,1-2H3/p+1
InChIKey
UWYHGNNNUBQIRL-UHFFFAOYSA-O
Compound name
2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

497.30154 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.30882 228.3
[M+Na]+ 520.29076 227.4
[M-H]- 496.29426 234.5
[M+NH4]+ 515.33536 232.6
[M+K]+ 536.26470 218.7
[M+H-H2O]+ 480.29880 218.7
[M+HCOO]- 542.29974 241.8
[M+CH3COO]- 556.31539 234.8
[M+Na-2H]- 518.27621 229.0
[M]+ 497.30099 229.2
[M]- 497.30209 229.2
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.