PubChemLite - 4-(4-(dihexadecylamino)styryl)-n-methylpyridinium iodide (C46H79N2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C1=CC=C(C=C1)/C=C/C2=CC=[N+](C=C2)C

InChI

InChI=1S/C46H79N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40-48(41-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46-36-34-44(35-37-46)32-33-45-38-42-47(3)43-39-45/h32-39,42-43H,4-31,40-41H2,1-3H3/q+1

InChIKey

SEJDJGWZQZQVEQ-UHFFFAOYSA-N

Compound name

N,N-dihexadecyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline

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]+	660.63158	291.4
[M+Na]+	682.61352	284.9
[M-H]-	658.61702	291.6
[M+NH4]+	677.65812	289.9
[M+K]+	698.58746	268.5
[M+H-H2O]+	642.62156	278.8
[M+HCOO]-	704.62250	304.2
[M+CH3COO]-	718.63815	279.9
[M+Na-2H]-	680.59897	282.5
[M]+	659.62375	300.8
[M]-	659.62485	300.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

660.63158

291.4

[M+Na]+

682.61352

284.9

[M-H]-

658.61702

291.6

[M+NH4]+

677.65812

289.9

[M+K]+

698.58746

268.5

[M+H-H2O]+

642.62156

278.8

[M+HCOO]-

704.62250

304.2

[M+CH3COO]-

718.63815

279.9

[M+Na-2H]-

680.59897

282.5

[M]+

659.62375

300.8

[M]-

659.62485

300.8

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

4-(4-(dihexadecylamino)styryl)-n-methylpyridinium iodide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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