PubChemLite - Schembl548359 (C24H21N9)

Structural Information

Molecular Formula

SMILES

C1CN=C(N1)C2=CC3=C(C=C2)N=C(N3)C4=CC=C(N4)C5=NC6=C(N5)C=C(C=C6)C7=NCCN7

InChI

InChI=1S/C24H21N9/c1-3-15-19(11-13(1)21-25-7-8-26-21)32-23(30-15)17-5-6-18(29-17)24-31-16-4-2-14(12-20(16)33-24)22-27-9-10-28-22/h1-6,11-12,29H,7-10H2,(H,25,26)(H,27,28)(H,30,32)(H,31,33)

InChIKey

KSKIHNRDJLBGOE-UHFFFAOYSA-N

Compound name

6-(4,5-dihydro-1H-imidazol-2-yl)-2-[5-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-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]+	436.19928	184.7
[M+Na]+	458.18122	193.6
[M-H]-	434.18472	191.4
[M+NH4]+	453.22582	189.9
[M+K]+	474.15516	184.8
[M+H-H2O]+	418.18926	175.3
[M+HCOO]-	480.19020	194.9
[M+CH3COO]-	494.20585	191.6
[M+Na-2H]-	456.16667	177.3
[M]+	435.19145	181.8
[M]-	435.19255	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.19928

184.7

[M+Na]+

458.18122

193.6

[M-H]-

434.18472

191.4

[M+NH4]+

453.22582

189.9

[M+K]+

474.15516

184.8

[M+H-H2O]+

418.18926

175.3

[M+HCOO]-

480.19020

194.9

[M+CH3COO]-

494.20585

191.6

[M+Na-2H]-

456.16667

177.3

[M]+

435.19145

181.8

[M]-

435.19255

181.8

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

Schembl548359

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe