PubChemLite - (2-(1h-benzo[d]imidazol-2-yl)-4-(6-hydroxy-4,7-dimethoxybenzofuran-5-carbonyl)-1h-pyrrol-1-yl)copper(ii)chloride hexahydrate (C22H17N3O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C(C2=C1C=CO2)OC)O)C(=O)C3=CNC(=C3)C4=NC5=CC=CC=C5N4

InChI

InChI=1S/C22H17N3O5/c1-28-19-12-7-8-30-20(12)21(29-2)18(27)16(19)17(26)11-9-15(23-10-11)22-24-13-5-3-4-6-14(13)25-22/h3-10,23,27H,1-2H3,(H,24,25)

InChIKey

QLLSJHQBVRWZQF-UHFFFAOYSA-N

Compound name

[5-(1H-benzimidazol-2-yl)-1H-pyrrol-3-yl]-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)methanone

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]+	404.12410	190.3
[M+Na]+	426.10604	201.3
[M-H]-	402.10954	198.5
[M+NH4]+	421.15064	201.3
[M+K]+	442.07998	196.8
[M+H-H2O]+	386.11408	183.4
[M+HCOO]-	448.11502	208.5
[M+CH3COO]-	462.13067	201.0
[M+Na-2H]-	424.09149	189.3
[M]+	403.11627	197.5
[M]-	403.11737	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.12410

190.3

[M+Na]+

426.10604

201.3

[M-H]-

402.10954

198.5

[M+NH4]+

421.15064

201.3

[M+K]+

442.07998

196.8

[M+H-H2O]+

386.11408

183.4

[M+HCOO]-

448.11502

208.5

[M+CH3COO]-

462.13067

201.0

[M+Na-2H]-

424.09149

189.3

[M]+

403.11627

197.5

[M]-

403.11737

197.5

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

(2-(1h-benzo[d]imidazol-2-yl)-4-(6-hydroxy-4,7-dimethoxybenzofuran-5-carbonyl)-1h-pyrrol-1-yl)copper(ii)chloride hexahydrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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