PubChemLite - Chembl165316 (C26H22N4O2)

Structural Information

Molecular Formula

SMILES

C1NC(=NC1)C2=CC3=C(OC(=C3)/C=C/C=C/C4=CC5=C(O4)C=CC(=C5)C6=NCCN6)C=C2

InChI

InChI=1S/C26H22N4O2/c1(3-21-15-19-13-17(5-7-23(19)31-21)25-27-9-10-28-25)2-4-22-16-20-14-18(6-8-24(20)32-22)26-29-11-12-30-26/h1-8,13-16H,9-12H2,(H,27,28)(H,29,30)/b3-1+,4-2+

InChIKey

HDWIHRHWANEQMP-ZPUQHVIOSA-N

Compound name

2-[2-[(1E,3E)-4-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzofuran-2-yl]buta-1,3-dienyl]-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]+	423.18158	195.0
[M+Na]+	445.16352	204.1
[M-H]-	421.16702	205.7
[M+NH4]+	440.20812	204.6
[M+K]+	461.13746	197.8
[M+H-H2O]+	405.17156	187.5
[M+HCOO]-	467.17250	211.4
[M+CH3COO]-	481.18815	204.4
[M+Na-2H]-	443.14897	190.2
[M]+	422.17375	197.0
[M]-	422.17485	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.18158

195.0

[M+Na]+

445.16352

204.1

[M-H]-

421.16702

205.7

[M+NH4]+

440.20812

204.6

[M+K]+

461.13746

197.8

[M+H-H2O]+

405.17156

187.5

[M+HCOO]-

467.17250

211.4

[M+CH3COO]-

481.18815

204.4

[M+Na-2H]-

443.14897

190.2

[M]+

422.17375

197.0

[M]-

422.17485

197.0

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

Chembl165316

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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