PubChemLite - 5-({[1-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)cyclopentyl]carbonyl}amino)-3-methyl-1-benzothiophene-2-carboxylic acid (C34H34N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC2=C1C=C(C=C2)NC(=O)C3(CCCC3)NC(=O)C4=CC5=C(C=C4)N(C(=N5)C6=COC=C6)C7CCCCC7)C(=O)O

InChI

InChI=1S/C34H34N4O5S/c1-20-25-18-23(10-12-28(25)44-29(20)32(40)41)35-33(42)34(14-5-6-15-34)37-31(39)21-9-11-27-26(17-21)36-30(22-13-16-43-19-22)38(27)24-7-3-2-4-8-24/h9-13,16-19,24H,2-8,14-15H2,1H3,(H,35,42)(H,37,39)(H,40,41)

InChIKey

ONVVNJLLKKONJZ-UHFFFAOYSA-N

Compound name

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

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]+	611.23228	233.1
[M+Na]+	633.21422	236.8
[M-H]-	609.21772	249.4
[M+NH4]+	628.25882	241.1
[M+K]+	649.18816	234.6
[M+H-H2O]+	593.22226	228.5
[M+HCOO]-	655.22320	244.7
[M+CH3COO]-	669.23885	239.6
[M+Na-2H]-	631.19967	226.1
[M]+	610.22445	236.7
[M]-	610.22555	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.23228

233.1

[M+Na]+

633.21422

236.8

[M-H]-

609.21772

249.4

[M+NH4]+

628.25882

241.1

[M+K]+

649.18816

234.6

[M+H-H2O]+

593.22226

228.5

[M+HCOO]-

655.22320

244.7

[M+CH3COO]-

669.23885

239.6

[M+Na-2H]-

631.19967

226.1

[M]+

610.22445

236.7

[M]-

610.22555

236.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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