CID 13848435

Disodium steariminodipropionate

Structural Information

Molecular Formula

C₂₄H₄₇NO₄

SMILES

CCCCCCCCCCCCCCCCCCN(CCC(=O)O)CCC(=O)O

InChI

InChI=1S/C24H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(21-18-23(26)27)22-19-24(28)29/h2-22H2,1H3,(H,26,27)(H,28,29)

InChIKey

FIDDSQGCUOJNBD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 537
Patents: 413.3505 Da
Monoisotopic Mass: 5.8
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]+	414.357776	214.1
[M+Na]+	436.339718	212.2
[M-H]-	412.343224	211.5
[M+NH4]+	431.384323	220.3
[M+K]+	452.313658	208.7
[M+H-H2O]+	396.347760	205.7
[M+HCOO]-	458.348701	223.9
[M+CH3COO]-	472.364351	231.7
[M+Na-2H]-	434.325166	207.9
[M]+	413.34995142	217.6
[M]-	413.35104858	217.6

Literature stripe

literature stripe

Patent stripe

patents stripe