PubChemLite - Einecs 267-455-7 (C53H103N4O)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC1=NCC[N+]1(CC)CCN(CCC#N)C(=O)CCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C53H103N4O/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-44-52-55-47-50-57(52,6-3)51-49-56(48-43-46-54)53(58)45-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h4-45,47-51H2,1-3H3/q+1

InChIKey

VBOYLIWGHONPOY-UHFFFAOYSA-N

Compound name

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

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]+	812.82048	324.0
[M+Na]+	834.80242	334.1
[M-H]-	810.80592	309.4
[M+NH4]+	829.84702	327.2
[M+K]+	850.77636	334.6
[M+H-H2O]+	794.81046	320.5
[M+HCOO]-	856.81140	329.1
[M+CH3COO]-	870.82705	305.1
[M+Na-2H]-	832.78787	305.2
[M]+	811.81265	321.6
[M]-	811.81375	321.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

812.82048

324.0

[M+Na]+

834.80242

334.1

[M-H]-

810.80592

309.4

[M+NH4]+

829.84702

327.2

[M+K]+

850.77636

334.6

[M+H-H2O]+

794.81046

320.5

[M+HCOO]-

856.81140

329.1

[M+CH3COO]-

870.82705

305.1

[M+Na-2H]-

832.78787

305.2

[M]+

811.81265

321.6

[M]-

811.81375

321.6

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

Einecs 267-455-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe