CID 9818053

Lauroyl methyl beta-alanine

Structural Information

Molecular Formula

C₁₆H₃₁NO₃

SMILES

CCCCCCCCCCCC(=O)N(C)CCC(=O)O

InChI

InChI=1S/C16H31NO3/c1-3-4-5-6-7-8-9-10-11-12-15(18)17(2)14-13-16(19)20/h3-14H2,1-2H3,(H,19,20)

InChIKey

UNWFFCPRJXMCNV-UHFFFAOYSA-N

Compound name

3-[dodecanoyl(methyl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2569
Patents: 285.2304 Da
Monoisotopic Mass: 4.4
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]+	286.237676	176.4
[M+Na]+	308.219618	178.5
[M-H]-	284.223124	175.0
[M+NH4]+	303.264223	191.7
[M+K]+	324.193558	177.2
[M+H-H2O]+	268.227660	169.5
[M+HCOO]-	330.228601	196.0
[M+CH3COO]-	344.244251	208.1
[M+Na-2H]-	306.205066	174.6
[M]+	285.22985142	181.5
[M]-	285.23094858	181.5

Literature stripe

literature stripe

Patent stripe

patents stripe