CID 18025

N-heptanoylcholine iodide

Structural Information

Molecular Formula

C₁₂H₂₆NO₂

SMILES

CCCCCCC(=O)OCC[N+](C)(C)C

InChI

InChI=1S/C12H26NO2/c1-5-6-7-8-9-12(14)15-11-10-13(2,3)4/h5-11H2,1-4H3/q+1

InChIKey

XZYNWDWRUDTDCH-UHFFFAOYSA-N

Compound name

2-heptanoyloxyethyl(trimethyl)azanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 216.19635 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	217.20363	152.7
[M+Na]+	239.18557	157.7
[M-H]-	215.18907	154.0
[M+NH4]+	234.23017	172.1
[M+K]+	255.15951	152.3
[M+H-H2O]+	199.19361	150.2
[M+HCOO]-	261.19455	174.9
[M+CH3COO]-	275.21020	189.6
[M+Na-2H]-	237.17102	159.4
[M]+	216.19580	156.6
[M]-	216.19690	156.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe