CID 91344

Lauroylcholine chloride

Structural Information

Molecular Formula
C17H36NO2
SMILES
CCCCCCCCCCCC(=O)OCC[N+](C)(C)C
InChI
InChI=1S/C17H36NO2/c1-5-6-7-8-9-10-11-12-13-14-17(19)20-16-15-18(2,3)4/h5-16H2,1-4H3/q+1
InChIKey
QUDMPGCGJQLFPF-UHFFFAOYSA-N
Compound name
2-dodecanoyloxyethyl(trimethyl)azanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

603
Patents

286.2746 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.281876 176.4
[M+Na]+ 309.263818 179.2
[M-H]- 285.267324 176.7
[M+NH4]+ 304.308423 192.9
[M+K]+ 325.237758 172.5
[M+H-H2O]+ 269.271860 172.9
[M+HCOO]- 331.272801 196.8
[M+CH3COO]- 345.288451 204.7
[M+Na-2H]- 307.249266 180.3
[M]+ 286.27405142 182.2
[M]- 286.27514858 182.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe