CID 44147423

94441-92-6

Structural Information

Molecular Formula
C14H27NO4
SMILES
CCCCC(CC)CN(CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C14H27NO4/c1-3-5-6-12(4-2)11-15(9-7-13(16)17)10-8-14(18)19/h12H,3-11H2,1-2H3,(H,16,17)(H,18,19)
InChIKey
OAHNQUKKWVAYGR-UHFFFAOYSA-N
Compound name
3-[2-carboxyethyl(2-ethylhexyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

105
Patents

273.194 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.20128 170.3
[M+Na]+ 296.18322 172.3
[M-H]- 272.18672 167.8
[M+NH4]+ 291.22782 185.1
[M+K]+ 312.15716 171.8
[M+H-H2O]+ 256.19126 163.8
[M+HCOO]- 318.19220 188.3
[M+CH3COO]- 332.20785 203.2
[M+Na-2H]- 294.16867 167.8
[M]+ 273.19345 173.6
[M]- 273.19455 173.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe