PubChemLite - 125520-84-5 (C42H84N3O)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(C)C1=NCC[N+]1(CC)CCNC(=O)C(C)CCCCCCCCCCCCCCC

InChI

InChI=1S/C42H83N3O/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-39(4)41-43-35-37-45(41,8-3)38-36-44-42(46)40(5)34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h39-40H,6-38H2,1-5H3/p+1

InChIKey

XVXCSZMXQSQXHE-UHFFFAOYSA-O

Compound name

N-[2-(1-ethyl-2-heptadecan-2-yl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]-2-methylheptadecanamide

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]+	647.66872	284.4
[M+Na]+	669.65066	295.4
[M-H]-	645.65416	270.5
[M+NH4]+	664.69526	286.1
[M+K]+	685.62460	292.8
[M+H-H2O]+	629.65870	280.9
[M+HCOO]-	691.65964	289.9
[M+CH3COO]-	705.67529	274.1
[M+Na-2H]-	667.63611	266.6
[M]+	646.66089	282.1
[M]-	646.66199	282.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.66872

284.4

[M+Na]+

669.65066

295.4

[M-H]-

645.65416

270.5

[M+NH4]+

664.69526

286.1

[M+K]+

685.62460

292.8

[M+H-H2O]+

629.65870

280.9

[M+HCOO]-

691.65964

289.9

[M+CH3COO]-

705.67529

274.1

[M+Na-2H]-

667.63611

266.6

[M]+

646.66089

282.1

[M]-

646.66199

282.1

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

125520-84-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe