PubChemLite - Einecs 267-458-3 (C45H87N4O)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC1=NCC[N+]1(CC)CCN(CCC#N)C(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C45H87N4O/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-44-47-39-42-49(44,6-3)43-41-48(40-35-38-46)45(50)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h4-37,39-43H2,1-3H3/q+1

InChIKey

RNWGZPYQOYGIMZ-UHFFFAOYSA-N

Compound name

N-(2-cyanoethyl)-N-[2-(1-ethyl-2-heptadecyl-4,5-dihydroimidazol-1-ium-1-yl)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]+	700.69528	299.7
[M+Na]+	722.67722	311.1
[M-H]-	698.68072	287.7
[M+NH4]+	717.72182	303.0
[M+K]+	738.65116	308.7
[M+H-H2O]+	682.68526	297.0
[M+HCOO]-	744.68620	307.5
[M+CH3COO]-	758.70185	286.4
[M+Na-2H]-	720.66267	283.9
[M]+	699.68745	297.5
[M]-	699.68855	297.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

700.69528

299.7

[M+Na]+

722.67722

311.1

[M-H]-

698.68072

287.7

[M+NH4]+

717.72182

303.0

[M+K]+

738.65116

308.7

[M+H-H2O]+

682.68526

297.0

[M+HCOO]-

744.68620

307.5

[M+CH3COO]-

758.70185

286.4

[M+Na-2H]-

720.66267

283.9

[M]+

699.68745

297.5

[M]-

699.68855

297.5

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

Einecs 267-458-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe