CID 205027

Lactoylcholine

Structural Information

Molecular Formula

C₈H₁₈NO₃

SMILES

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

InChI

InChI=1S/C8H18NO3/c1-7(10)8(11)12-6-5-9(2,3)4/h7,10H,5-6H2,1-4H3/q+1

InChIKey

ATWYLUCLSXJTNK-UHFFFAOYSA-N

Compound name

2-(2-hydroxypropanoyloxy)ethyl-trimethylazanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 91
Patents: 176.12866 Da
Monoisotopic Mass: -0.1
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]+	177.13594	137.1
[M+Na]+	199.11788	147.0
[M+NH4]+	194.16248	144.6
[M+K]+	215.09182	144.6
[M-H]-	175.12138	137.0
[M+Na-2H]-	197.10333	140.4
[M]+	176.12811	138.5
[M]-	176.12921	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe