PubChemLite - Unii-p72vt44amq (C42H80N3O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H79N3O/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-43-37-39-45(41,6-3)40-38-44-42(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22H,4-18,23-40H2,1-3H3/p+1/b21-19-,22-20-

InChIKey

SEZQWLVGVMOXKH-WRBBJXAJSA-O

Compound name

(Z)-N-[2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-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]+	643.63738	282.0
[M+Na]+	665.61932	293.1
[M-H]-	641.62282	266.5
[M+NH4]+	660.66392	281.0
[M+K]+	681.59326	288.5
[M+H-H2O]+	625.62736	277.4
[M+HCOO]-	687.62830	293.8
[M+CH3COO]-	701.64395	270.3
[M+Na-2H]-	663.60477	263.8
[M]+	642.62955	279.0
[M]-	642.63065	279.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.63738

282.0

[M+Na]+

665.61932

293.1

[M-H]-

641.62282

266.5

[M+NH4]+

660.66392

281.0

[M+K]+

681.59326

288.5

[M+H-H2O]+

625.62736

277.4

[M+HCOO]-

687.62830

293.8

[M+CH3COO]-

701.64395

270.3

[M+Na-2H]-

663.60477

263.8

[M]+

642.62955

279.0

[M]-

642.63065

279.0

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

Unii-p72vt44amq

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe