PubChemLite - 70206-24-5 (C41H78N3O)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC1=NCC[N+]1(C)CCNC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C41H77N3O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-42-36-38-44(40,3)39-37-43-41(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-39H2,1-3H3/p+1/b20-18-,21-19-

InChIKey

RDCFMYPAWIVZFX-AUYXYSRISA-O

Compound name

(Z)-N-[2-[2-[(Z)-heptadec-8-enyl]-1-methyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enamide

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]+	629.62178	278.7
[M+Na]+	651.60372	290.0
[M-H]-	627.60722	263.6
[M+NH4]+	646.64832	277.7
[M+K]+	667.57766	285.0
[M+H-H2O]+	611.61176	264.1
[M+HCOO]-	673.61270	290.9
[M+CH3COO]-	687.62835	267.5
[M+Na-2H]-	649.58917	260.9
[M]+	628.61395	275.8
[M]-	628.61505	275.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.62178

278.7

[M+Na]+

651.60372

290.0

[M-H]-

627.60722

263.6

[M+NH4]+

646.64832

277.7

[M+K]+

667.57766

285.0

[M+H-H2O]+

611.61176

264.1

[M+HCOO]-

673.61270

290.9

[M+CH3COO]-

687.62835

267.5

[M+Na-2H]-

649.58917

260.9

[M]+

628.61395

275.8

[M]-

628.61505

275.8

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

70206-24-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe