PubChemLite - 356062-62-9 (C36H39N2)

Structural Information

Molecular Formula

SMILES

CCCCN\1C2=C(C3=CC=CC=C3C=C2)C(/C1=C\C=C\C4=[N+](C5=C(C4(C)C)C6=CC=CC=C6C=C5)C)(C)C

InChI

InChI=1S/C36H39N2/c1-7-8-24-38-30-23-21-26-15-10-12-17-28(26)34(30)36(4,5)32(38)19-13-18-31-35(2,3)33-27-16-11-9-14-25(27)20-22-29(33)37(31)6/h9-23H,7-8,24H2,1-6H3/q+1

InChIKey

HUQUTQWIPHIGOJ-UHFFFAOYSA-N

Compound name

2-[(E,3E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-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]+	500.31858	239.1
[M+Na]+	522.30052	249.7
[M-H]-	498.30402	247.4
[M+NH4]+	517.34512	254.9
[M+K]+	538.27446	232.3
[M+H-H2O]+	482.30856	228.9
[M+HCOO]-	544.30950	252.6
[M+CH3COO]-	558.32515	246.2
[M+Na-2H]-	520.28597	237.4
[M]+	499.31075	242.8
[M]-	499.31185	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.31858

239.1

[M+Na]+

522.30052

249.7

[M-H]-

498.30402

247.4

[M+NH4]+

517.34512

254.9

[M+K]+

538.27446

232.3

[M+H-H2O]+

482.30856

228.9

[M+HCOO]-

544.30950

252.6

[M+CH3COO]-

558.32515

246.2

[M+Na-2H]-

520.28597

237.4

[M]+

499.31075

242.8

[M]-

499.31185

242.8

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

356062-62-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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