CID 53481666

Undecanoylcholine

Structural Information

Molecular Formula
C16H34NO2
SMILES
CCCCCCCCCCC(=O)OCC[N+](C)(C)C
InChI
InChI=1S/C16H34NO2/c1-5-6-7-8-9-10-11-12-13-16(18)19-15-14-17(2,3)4/h5-15H2,1-4H3/q+1
InChIKey
WAKLSXXFSACOOZ-UHFFFAOYSA-N
Compound name
trimethyl(2-undecanoyloxyethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

272.25894 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.26622 171.7
[M+Na]+ 295.24816 175.0
[M-H]- 271.25166 172.2
[M+NH4]+ 290.29276 188.8
[M+K]+ 311.22210 168.5
[M+H-H2O]+ 255.25620 168.4
[M+HCOO]- 317.25714 192.5
[M+CH3COO]- 331.27279 201.6
[M+Na-2H]- 293.23361 176.2
[M]+ 272.25839 177.1
[M]- 272.25949 177.1
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