CID 19295

17066-08-9

Structural Information

Molecular Formula

C₁₈H₃₅NO₄

SMILES

CCCCCCCCCCCCN(CCC(=O)O)CCC(=O)O

InChI

InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-14-19(15-12-17(20)21)16-13-18(22)23/h2-16H2,1H3,(H,20,21)(H,22,23)

InChIKey

XYYUAOIALFMRGY-UHFFFAOYSA-N

Compound name

3-[2-carboxyethyl(dodecyl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 11
References: 6521
Patents: 329.25662 Da
Monoisotopic Mass: 2.6
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]+	330.26390	187.8
[M+Na]+	352.24584	188.4
[M-H]-	328.24934	184.4
[M+NH4]+	347.29044	200.4
[M+K]+	368.21978	186.4
[M+H-H2O]+	312.25388	180.5
[M+HCOO]-	374.25482	205.5
[M+CH3COO]-	388.27047	214.1
[M+Na-2H]-	350.23129	184.6
[M]+	329.25607	193.3
[M]-	329.25717	193.3

Literature stripe

literature stripe

Patent stripe

patents stripe