PubChemLite - Dtxsid80885094 (C29H33N2)

Structural Information

Molecular Formula

SMILES

CC1(C2=CC=CC=C2[N+](=C1C=CC=CC=CC=C3C(C4=CC=CC=C4N3C)(C)C)C)C

InChI

InChI=1S/C29H33N2/c1-28(2)22-16-12-14-18-24(22)30(5)26(28)20-10-8-7-9-11-21-27-29(3,4)23-17-13-15-19-25(23)31(27)6/h7-21H,1-6H3/q+1

InChIKey

DXRDPERPLIKXEB-UHFFFAOYSA-N

Compound name

1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole

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]+	410.27165	209.3
[M+Na]+	432.25359	219.5
[M-H]-	408.25709	215.8
[M+NH4]+	427.29819	227.6
[M+K]+	448.22753	203.6
[M+H-H2O]+	392.26163	203.0
[M+HCOO]-	454.26257	226.0
[M+CH3COO]-	468.27822	220.6
[M+Na-2H]-	430.23904	208.5
[M]+	409.26382	210.6
[M]-	409.26492	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.27165

209.3

[M+Na]+

432.25359

219.5

[M-H]-

408.25709

215.8

[M+NH4]+

427.29819

227.6

[M+K]+

448.22753

203.6

[M+H-H2O]+

392.26163

203.0

[M+HCOO]-

454.26257

226.0

[M+CH3COO]-

468.27822

220.6

[M+Na-2H]-

430.23904

208.5

[M]+

409.26382

210.6

[M]-

409.26492

210.6

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

Dtxsid80885094

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe