PubChemLite - 1-methyl-3-[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzimidazol-1-ium (C28H41N2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CN1C=[N+](C2=CC=CC=C21)C)/C)/C)/C)C

InChI

InChI=1S/C28H41N2/c1-23(2)12-9-13-24(3)14-10-15-25(4)16-11-17-26(5)20-21-30-22-29(6)27-18-7-8-19-28(27)30/h7-8,12,14,16,18-20,22H,9-11,13,15,17,21H2,1-6H3/q+1/b24-14+,25-16+,26-20+

InChIKey

NGBDLCUCSLZRPG-MCJFVEDCSA-N

Compound name

1-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzimidazol-1-ium

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]+	406.33425	214.0
[M+Na]+	428.31619	217.5
[M-H]-	404.31969	214.3
[M+NH4]+	423.36079	225.0
[M+K]+	444.29013	204.0
[M+H-H2O]+	388.32423	207.4
[M+HCOO]-	450.32517	227.9
[M+CH3COO]-	464.34082	222.7
[M+Na-2H]-	426.30164	209.7
[M]+	405.32642	216.3
[M]-	405.32752	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.33425

214.0

[M+Na]+

428.31619

217.5

[M-H]-

404.31969

214.3

[M+NH4]+

423.36079

225.0

[M+K]+

444.29013

204.0

[M+H-H2O]+

388.32423

207.4

[M+HCOO]-

450.32517

227.9

[M+CH3COO]-

464.34082

222.7

[M+Na-2H]-

426.30164

209.7

[M]+

405.32642

216.3

[M]-

405.32752

216.3

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

1-methyl-3-[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzimidazol-1-ium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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