PubChemLite - Chembl167818 (C24H20N4O2)

Structural Information

Molecular Formula

SMILES

C1CN=C(N1)C2=CC3=C(C=C2)OC(=C3)/C=C/C4=CC5=C(O4)C=CC(=C5)C6=NCCN6

InChI

InChI=1S/C24H20N4O2/c1-5-21-17(11-15(1)23-25-7-8-26-23)13-19(29-21)3-4-20-14-18-12-16(2-6-22(18)30-20)24-27-9-10-28-24/h1-6,11-14H,7-10H2,(H,25,26)(H,27,28)/b4-3+

InChIKey

YRHJNVHXGUFHEW-ONEGZZNKSA-N

Compound name

2-[2-[(E)-2-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzofuran-2-yl]ethenyl]-1-benzofuran-5-yl]-4,5-dihydro-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]+	397.16591	186.2
[M+Na]+	419.14785	195.8
[M-H]-	395.15135	197.1
[M+NH4]+	414.19245	196.8
[M+K]+	435.12179	190.4
[M+H-H2O]+	379.15589	179.0
[M+HCOO]-	441.15683	203.0
[M+CH3COO]-	455.17248	196.4
[M+Na-2H]-	417.13330	182.5
[M]+	396.15808	188.4
[M]-	396.15918	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.16591

186.2

[M+Na]+

419.14785

195.8

[M-H]-

395.15135

197.1

[M+NH4]+

414.19245

196.8

[M+K]+

435.12179

190.4

[M+H-H2O]+

379.15589

179.0

[M+HCOO]-

441.15683

203.0

[M+CH3COO]-

455.17248

196.4

[M+Na-2H]-

417.13330

182.5

[M]+

396.15808

188.4

[M]-

396.15918

188.4

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

Chembl167818

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe