PubChemLite - Triethanolamine tristearate (C60H117NO6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C60H117NO6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(62)65-55-52-61(53-56-66-59(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-57-67-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-57H2,1-3H3

InChIKey

UJMACCGITUHEGE-UHFFFAOYSA-N

Compound name

2-[bis(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]+	948.89534	342.4
[M+Na]+	970.87728	346.5
[M-H]-	946.88078	325.4
[M+NH4]+	965.92188	350.5
[M+K]+	986.85122	356.7
[M+H-H2O]+	930.88532	342.3
[M+HCOO]-	992.88626	335.0
[M+CH3COO]-	1006.9019	333.0
[M+Na-2H]-	968.86273	318.2
[M]+	947.88751	343.8
[M]-	947.88861	343.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

948.89534

342.4

[M+Na]+

970.87728

346.5

[M-H]-

946.88078

325.4

[M+NH4]+

965.92188

350.5

[M+K]+

986.85122

356.7

[M+H-H2O]+

930.88532

342.3

[M+HCOO]-

992.88626

335.0

[M+CH3COO]-

1006.9019

333.0

[M+Na-2H]-

968.86273

318.2

[M]+

947.88751

343.8

[M]-

947.88861

343.8

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

Triethanolamine tristearate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe