PubChemLite - Diethanolamine distearate stearamide (C58H113NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)N(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C58H113NO5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(60)59(52-54-63-57(61)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)53-55-64-58(62)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-55H2,1-3H3

InChIKey

PWKCDSIZVIREPL-UHFFFAOYSA-N

Compound name

2-[octadecanoyl(2-octadecanoyloxyethyl)amino]ethyl octadecanoate

Related CIDs

2D Structure

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]+	904.86918	333.9
[M+Na]+	926.85112	338.9
[M-H]-	902.85462	317.0
[M+NH4]+	921.89572	341.3
[M+K]+	942.82506	348.4
[M+H-H2O]+	886.85916	333.8
[M+HCOO]-	948.86010	327.3
[M+CH3COO]-	962.87575	327.1
[M+Na-2H]-	924.83657	310.8
[M]+	903.86135	334.6
[M]-	903.86245	334.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

904.86918

333.9

[M+Na]+

926.85112

338.9

[M-H]-

902.85462

317.0

[M+NH4]+

921.89572

341.3

[M+K]+

942.82506

348.4

[M+H-H2O]+

886.85916

333.8

[M+HCOO]-

948.86010

327.3

[M+CH3COO]-

962.87575

327.1

[M+Na-2H]-

924.83657

310.8

[M]+

903.86135

334.6

[M]-

903.86245

334.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Diethanolamine distearate stearamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe