PubChemLite - Triethylenetetramine distearamide (C42H86N4O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCNC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C42H86N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(47)45-39-37-43-35-36-44-38-40-46-42(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-44H,3-40H2,1-2H3,(H,45,47)(H,46,48)

InChIKey

KWLJEKOMAZTKJG-UHFFFAOYSA-N

Compound name

N-[2-[2-[2-(octadecanoylamino)ethylamino]ethylamino]ethyl]octadecanamide

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]+	679.68233	304.9
[M+Na]+	701.66427	313.9
[M-H]-	677.66777	294.1
[M+NH4]+	696.70887	301.0
[M+K]+	717.63821	313.7
[M+H-H2O]+	661.67231	299.8
[M+HCOO]-	723.67325	299.5
[M+CH3COO]-	737.68890	294.2
[M+Na-2H]-	699.64972	283.8
[M]+	678.67450	294.8
[M]-	678.67560	294.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.68233

304.9

[M+Na]+

701.66427

313.9

[M-H]-

677.66777

294.1

[M+NH4]+

696.70887

301.0

[M+K]+

717.63821

313.7

[M+H-H2O]+

661.67231

299.8

[M+HCOO]-

723.67325

299.5

[M+CH3COO]-

737.68890

294.2

[M+Na-2H]-

699.64972

283.8

[M]+

678.67450

294.8

[M]-

678.67560

294.8

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

Triethylenetetramine distearamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe