PubChemLite - Einecs 267-459-9 (C49H95N4O)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC1=NCC[N+]1(CC)CCN(CCC#N)C(=O)CCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C49H95N4O/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-48-51-43-46-53(48,6-3)47-45-52(44-39-42-50)49(54)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h4-41,43-47H2,1-3H3/q+1

InChIKey

UDQYAIYOECIARU-UHFFFAOYSA-N

Compound name

N-(2-cyanoethyl)-N-[2-(1-ethyl-2-nonadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]icosanamide

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]+	756.75788	312.0
[M+Na]+	778.73982	322.8
[M-H]-	754.74332	298.7
[M+NH4]+	773.78442	315.2
[M+K]+	794.71376	321.8
[M+H-H2O]+	738.74786	308.9
[M+HCOO]-	800.74880	318.5
[M+CH3COO]-	814.76445	295.9
[M+Na-2H]-	776.72527	294.7
[M]+	755.75005	309.7
[M]-	755.75115	309.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

756.75788

312.0

[M+Na]+

778.73982

322.8

[M-H]-

754.74332

298.7

[M+NH4]+

773.78442

315.2

[M+K]+

794.71376

321.8

[M+H-H2O]+

738.74786

308.9

[M+HCOO]-

800.74880

318.5

[M+CH3COO]-

814.76445

295.9

[M+Na-2H]-

776.72527

294.7

[M]+

755.75005

309.7

[M]-

755.75115

309.7

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

Einecs 267-459-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe