CID 4534750

N,n-di-n-octyl-3-oxapentanedioic acid monoamide

Structural Information

Molecular Formula

C₂₀H₃₉NO₄

SMILES

CCCCCCCCN(CCCCCCCC)C(=O)COCC(=O)O

InChI

InChI=1S/C20H39NO4/c1-3-5-7-9-11-13-15-21(16-14-12-10-8-6-4-2)19(22)17-25-18-20(23)24/h3-18H2,1-2H3,(H,23,24)

InChIKey

KOHUSHSNNOEPFN-UHFFFAOYSA-N

Compound name

2-[2-(dioctylamino)-2-oxoethoxy]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 180
Patents: 357.2879 Da
Monoisotopic Mass: 6.0
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]+	358.29518	196.8
[M+Na]+	380.27712	197.1
[M-H]-	356.28062	194.6
[M+NH4]+	375.32172	209.3
[M+K]+	396.25106	195.5
[M+H-H2O]+	340.28516	189.0
[M+HCOO]-	402.28610	215.4
[M+CH3COO]-	416.30175	221.8
[M+Na-2H]-	378.26257	193.1
[M]+	357.28735	204.9
[M]-	357.28845	204.9

Literature stripe

literature stripe

Patent stripe

patents stripe