CID 112776

61901-01-7

Structural Information

Molecular Formula

C₁₉H₃₈N₂O₄

SMILES

CCCCCCCCCCCC(=O)NCCN(CCC(=O)O)CCO

InChI

InChI=1S/C19H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-18(23)20-13-15-21(16-17-22)14-12-19(24)25/h22H,2-17H2,1H3,(H,20,23)(H,24,25)

InChIKey

AYRGATOZNZYYEE-UHFFFAOYSA-N

Compound name

3-[2-(dodecanoylamino)ethyl-(2-hydroxyethyl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 32
Patents: 358.28317 Da
Monoisotopic Mass: 1.3
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]+	359.29045	195.3
[M+Na]+	381.27239	194.5
[M-H]-	357.27589	191.7
[M+NH4]+	376.31699	210.6
[M+K]+	397.24633	192.5
[M+H-H2O]+	341.28043	187.2
[M+HCOO]-	403.28137	213.6
[M+CH3COO]-	417.29702	221.6
[M+Na-2H]-	379.25784	191.9
[M]+	358.28262	200.1
[M]-	358.28372	200.1

Literature stripe

literature stripe

Patent stripe

patents stripe