CID 18077

Valerylcholine iodide

Structural Information

Molecular Formula

C₁₀H₂₂NO₂

SMILES

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

InChI

InChI=1S/C10H22NO2/c1-5-6-7-10(12)13-9-8-11(2,3)4/h5-9H2,1-4H3/q+1

InChIKey

NDWNNGOMAATBHL-UHFFFAOYSA-N

Compound name

trimethyl(2-pentanoyloxyethyl)azanium

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 39
Patents: 188.16505 Da
Monoisotopic Mass: 1.5
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]+	189.172326	143.1
[M+Na]+	211.154268	148.9
[M-H]-	187.157774	144.8
[M+NH4]+	206.198873	163.6
[M+K]+	227.128208	144.1
[M+H-H2O]+	171.162310	141.1
[M+HCOO]-	233.163251	166.0
[M+CH3COO]-	247.178901	183.5
[M+Na-2H]-	209.139716	150.9
[M]+	188.16450142	146.3
[M]-	188.16559858	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe