CID 6452240

Einecs 256-716-0

Structural Information

Molecular Formula

C₂₄H₄₅NO₅

SMILES

CCCCCCCCCCCCCCCCCC(=O)N(CCC(=O)O)CCC(=O)O

InChI

InChI=1S/C24H45NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)25(20-18-23(27)28)21-19-24(29)30/h2-21H2,1H3,(H,27,28)(H,29,30)

InChIKey

HYHKJBUKZOXUSV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 427.32977 Da
Monoisotopic Mass: 7.1
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]+	428.337046	218.9
[M+Na]+	450.318988	227.4
[M-H]-	426.322494	213.5
[M+NH4]+	445.363593	222.0
[M+K]+	466.292928	223.3
[M+H-H2O]+	410.327030	207.3
[M+HCOO]-	472.327971	221.5
[M+CH3COO]-	486.343621	233.0
[M+Na-2H]-	448.304436	208.3
[M]+	427.32922142	216.6
[M]-	427.33031858	216.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe