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: 311
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	169.9
[M+Na]+	296.18322	172.1
[M-H]-	272.18672	167.3
[M+NH4]+	291.22782	184.7
[M+K]+	312.15716	171.1
[M+H-H2O]+	256.19126	163.2
[M+HCOO]-	318.19220	188.9
[M+CH3COO]-	332.20785	202.3
[M+Na-2H]-	294.16867	168.6
[M]+	273.19345	173.8
[M]-	273.19455	173.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe