PubChemLite - Ethyl 5-({[1-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)cyclopentyl]carbonyl}amino)-3-methyl-1-benzothiophene-2-carboxylate (C36H38N4O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(C2=C(S1)C=CC(=C2)NC(=O)C3(CCCC3)NC(=O)C4=CC5=C(C=C4)N(C(=N5)C6=COC=C6)C7CCCCC7)C

InChI

InChI=1S/C36H38N4O5S/c1-3-45-34(42)31-22(2)27-20-25(12-14-30(27)46-31)37-35(43)36(16-7-8-17-36)39-33(41)23-11-13-29-28(19-23)38-32(24-15-18-44-21-24)40(29)26-9-5-4-6-10-26/h11-15,18-21,26H,3-10,16-17H2,1-2H3,(H,37,43)(H,39,41)

InChIKey

CICKBVDKVJHOAI-UHFFFAOYSA-N

Compound name

ethyl 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylate

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]+	639.26358	242.5
[M+Na]+	661.24552	245.7
[M-H]-	637.24902	259.6
[M+NH4]+	656.29012	250.0
[M+K]+	677.21946	243.8
[M+H-H2O]+	621.25356	237.2
[M+HCOO]-	683.25450	254.8
[M+CH3COO]-	697.27015	248.7
[M+Na-2H]-	659.23097	234.6
[M]+	638.25575	247.9
[M]-	638.25685	247.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.26358

242.5

[M+Na]+

661.24552

245.7

[M-H]-

637.24902

259.6

[M+NH4]+

656.29012

250.0

[M+K]+

677.21946

243.8

[M+H-H2O]+

621.25356

237.2

[M+HCOO]-

683.25450

254.8

[M+CH3COO]-

697.27015

248.7

[M+Na-2H]-

659.23097

234.6

[M]+

638.25575

247.9

[M]-

638.25685

247.9

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

Ethyl 5-({[1-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)cyclopentyl]carbonyl}amino)-3-methyl-1-benzothiophene-2-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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