PubChemLite - Hoechst 33342 (C27H28N6O)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N6CCN(CC6)C

InChI

InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)

InChIKey

PRDFBSVERLRRMY-UHFFFAOYSA-N

Compound name

2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

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]+	453.23973	211.1
[M+Na]+	475.22167	219.6
[M-H]-	451.22517	216.5
[M+NH4]+	470.26627	215.4
[M+K]+	491.19561	208.8
[M+H-H2O]+	435.22971	197.7
[M+HCOO]-	497.23065	221.6
[M+CH3COO]-	511.24630	217.1
[M+Na-2H]-	473.20712	209.2
[M]+	452.23190	209.9
[M]-	452.23300	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.23973

211.1

[M+Na]+

475.22167

219.6

[M-H]-

451.22517

216.5

[M+NH4]+

470.26627

215.4

[M+K]+

491.19561

208.8

[M+H-H2O]+

435.22971

197.7

[M+HCOO]-

497.23065

221.6

[M+CH3COO]-

511.24630

217.1

[M+Na-2H]-

473.20712

209.2

[M]+

452.23190

209.9

[M]-

452.23300

209.9

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

Hoechst 33342

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe