CID 80199

N-tetradecyl-beta-alanine

Structural Information

Molecular Formula

C₁₇H₃₅NO₂

SMILES

CCCCCCCCCCCCCCNCCC(=O)O

InChI

InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17(19)20/h18H,2-16H2,1H3,(H,19,20)

InChIKey

HKJKXDULJBGDED-UHFFFAOYSA-N

Compound name

3-(tetradecylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 664
Patents: 285.26678 Da
Monoisotopic Mass: 3.7
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]+	286.27406	178.2
[M+Na]+	308.25600	179.5
[M-H]-	284.25950	174.9
[M+NH4]+	303.30060	193.0
[M+K]+	324.22994	176.3
[M+H-H2O]+	268.26404	171.2
[M+HCOO]-	330.26498	197.5
[M+CH3COO]-	344.28063	206.4
[M+Na-2H]-	306.24145	177.9
[M]+	285.26623	182.4
[M]-	285.26733	182.4

Literature stripe

literature stripe

Patent stripe

patents stripe