CID 438946

2h-quinolizinium, octahydro-5-methyl-1-[[(1-oxohexadecyl)oxy]methyl]-, iodide

Structural Information

Molecular Formula
C27H52NO2
SMILES
CCCCCCCCCCCCCCCC(=O)OCC1CCC[N+]2(C1CCCC2)C
InChI
InChI=1S/C27H52NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-27(29)30-24-25-19-18-23-28(2)22-17-16-20-26(25)28/h25-26H,3-24H2,1-2H3/q+1
InChIKey
CLAGILMPDRRMOU-UHFFFAOYSA-N
Compound name
(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.3998 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.40708 216.8
[M+Na]+ 445.38902 214.2
[M-H]- 421.39252 215.4
[M+NH4]+ 440.43362 227.9
[M+K]+ 461.36296 203.6
[M+H-H2O]+ 405.39706 210.1
[M+HCOO]- 467.39800 225.4
[M+CH3COO]- 481.41365 224.2
[M+Na-2H]- 443.37447 214.9
[M]+ 422.39925 215.3
[M]- 422.40035 215.3
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.