CID 104276

52663-87-3

Structural Information

Molecular Formula

C₁₄H₂₇NO₄

SMILES

CCCCCCCCN(CCC(=O)O)CCC(=O)O

InChI

InChI=1S/C14H27NO4/c1-2-3-4-5-6-7-10-15(11-8-13(16)17)12-9-14(18)19/h2-12H2,1H3,(H,16,17)(H,18,19)

InChIKey

YZMCEFRJPWTZMX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 276
Patents: 273.194 Da
Monoisotopic Mass: 0.4
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]+	274.20128	168.4
[M+Na]+	296.18322	173.6
[M+NH4]+	291.22782	172.2
[M+K]+	312.15716	169.9
[M-H]-	272.18672	165.0
[M+Na-2H]-	294.16867	167.3
[M]+	273.19345	167.5
[M]-	273.19455	167.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe