PubChemLite - Schembl548343 (C25H21N9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H21N9/c1-2-18(24-31-16-6-4-14(12-20(16)33-24)22-26-8-9-27-22)30-19(3-1)25-32-17-7-5-15(13-21(17)34-25)23-28-10-11-29-23/h1-7,12-13H,8-11H2,(H,26,27)(H,28,29)(H,31,33)(H,32,34)

InChIKey

CMDYANLBPSMXQE-UHFFFAOYSA-N

Compound name

6-(4,5-dihydro-1H-imidazol-2-yl)-2-[6-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-2-pyridinyl]-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]+	448.19928	191.8
[M+Na]+	470.18122	201.2
[M-H]-	446.18472	198.0
[M+NH4]+	465.22582	195.0
[M+K]+	486.15516	190.6
[M+H-H2O]+	430.18926	180.7
[M+HCOO]-	492.19020	201.4
[M+CH3COO]-	506.20585	198.2
[M+Na-2H]-	468.16667	187.3
[M]+	447.19145	189.0
[M]-	447.19255	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.19928

191.8

[M+Na]+

470.18122

201.2

[M-H]-

446.18472

198.0

[M+NH4]+

465.22582

195.0

[M+K]+

486.15516

190.6

[M+H-H2O]+

430.18926

180.7

[M+HCOO]-

492.19020

201.4

[M+CH3COO]-

506.20585

198.2

[M+Na-2H]-

468.16667

187.3

[M]+

447.19145

189.0

[M]-

447.19255

189.0

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

Schembl548343

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe