PubChemLite - Einecs 267-457-8 (C44H85N4O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H85N4O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-43-46-38-41-48(43,3)42-40-47(39-34-37-45)44(49)36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-36,38-42H2,1-3H3/q+1

InChIKey

YPTJLNIMYRAPMR-UHFFFAOYSA-N

Compound name

N-(2-cyanoethyl)-N-[2-(2-heptadecyl-1-methyl-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]+	686.67964	296.5
[M+Na]+	708.66158	308.1
[M-H]-	684.66508	284.9
[M+NH4]+	703.70618	299.8
[M+K]+	724.63552	305.4
[M+H-H2O]+	668.66962	293.9
[M+HCOO]-	730.67056	304.7
[M+CH3COO]-	744.68621	284.0
[M+Na-2H]-	706.64703	281.1
[M]+	685.67181	294.4
[M]-	685.67291	294.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

686.67964

296.5

[M+Na]+

708.66158

308.1

[M-H]-

684.66508

284.9

[M+NH4]+

703.70618

299.8

[M+K]+

724.63552

305.4

[M+H-H2O]+

668.66962

293.9

[M+HCOO]-

730.67056

304.7

[M+CH3COO]-

744.68621

284.0

[M+Na-2H]-

706.64703

281.1

[M]+

685.67181

294.4

[M]-

685.67291

294.4

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

Einecs 267-457-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe