PubChemLite - 2-[3-(1,3-dihydro-1,1,3-trimethyl-2h-benzo[e]indol-2-ylidene)-propenyl]-1,1,3-trimethyl-1h-benzo[e]indolium hexafluorophosphate (C33H33N2)

Structural Information

Molecular Formula

SMILES

CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)C)/C=C/C=C/4\C(C5=C(N4C)C=CC6=CC=CC=C65)(C)C)C

InChI

InChI=1S/C33H33N2/c1-32(2)28(34(5)26-20-18-22-12-7-9-14-24(22)30(26)32)16-11-17-29-33(3,4)31-25-15-10-8-13-23(25)19-21-27(31)35(29)6/h7-21H,1-6H3/q+1

InChIKey

ZUUALQQPPJXKAA-UHFFFAOYSA-N

Compound name

(2E)-1,1,3-trimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]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]+	458.27165	225.7
[M+Na]+	480.25359	237.8
[M-H]-	456.25709	234.7
[M+NH4]+	475.29819	243.3
[M+K]+	496.22753	221.0
[M+H-H2O]+	440.26163	216.1
[M+HCOO]-	502.26257	240.4
[M+CH3COO]-	516.27822	234.2
[M+Na-2H]-	478.23904	225.6
[M]+	457.26382	228.7
[M]-	457.26492	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.27165

225.7

[M+Na]+

480.25359

237.8

[M-H]-

456.25709

234.7

[M+NH4]+

475.29819

243.3

[M+K]+

496.22753

221.0

[M+H-H2O]+

440.26163

216.1

[M+HCOO]-

502.26257

240.4

[M+CH3COO]-

516.27822

234.2

[M+Na-2H]-

478.23904

225.6

[M]+

457.26382

228.7

[M]-

457.26492

228.7

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

2-[3-(1,3-dihydro-1,1,3-trimethyl-2h-benzo[e]indol-2-ylidene)-propenyl]-1,1,3-trimethyl-1h-benzo[e]indolium hexafluorophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe