PubChemLite - Msx-130 (C36H26N4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=C(N=C(N2)C3=CC=C(C=C3)C4=NC(=C(N4)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7

InChI

InChI=1S/C36H26N4/c1-5-13-25(14-6-1)31-32(26-15-7-2-8-16-26)38-35(37-31)29-21-23-30(24-22-29)36-39-33(27-17-9-3-10-18-27)34(40-36)28-19-11-4-12-20-28/h1-24H,(H,37,38)(H,39,40)

InChIKey

MKRQQXYFSWSAIS-UHFFFAOYSA-N

Compound name

2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]-4,5-diphenyl-1H-imidazole

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]+	515.22304	222.2
[M+Na]+	537.20498	228.7
[M-H]-	513.20848	236.2
[M+NH4]+	532.24958	222.9
[M+K]+	553.17892	215.9
[M+H-H2O]+	497.21302	207.4
[M+HCOO]-	559.21396	238.1
[M+CH3COO]-	573.22961	228.0
[M+Na-2H]-	535.19043	219.9
[M]+	514.21521	218.1
[M]-	514.21631	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.22304

222.2

[M+Na]+

537.20498

228.7

[M-H]-

513.20848

236.2

[M+NH4]+

532.24958

222.9

[M+K]+

553.17892

215.9

[M+H-H2O]+

497.21302

207.4

[M+HCOO]-

559.21396

238.1

[M+CH3COO]-

573.22961

228.0

[M+Na-2H]-

535.19043

219.9

[M]+

514.21521

218.1

[M]-

514.21631

218.1

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

Msx-130

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe