PubChemLite - 5-[4-({[1-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)cyclopentyl]carbonyl}amino)phenyl]-4-methyl-1,3-thiazole-2-carboxylic acid (C35H35N5O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)C(=O)O)C2=CC=C(C=C2)NC(=O)C3(CCCC3)NC(=O)C4=CC5=C(C=C4)N(C(=N5)C6=COC=C6)C7CCCCC7

InChI

InChI=1S/C35H35N5O5S/c1-21-29(46-32(36-21)33(42)43)22-9-12-25(13-10-22)37-34(44)35(16-5-6-17-35)39-31(41)23-11-14-28-27(19-23)38-30(24-15-18-45-20-24)40(28)26-7-3-2-4-8-26/h9-15,18-20,26H,2-8,16-17H2,1H3,(H,37,44)(H,39,41)(H,42,43)

InChIKey

HBFTUIQDMVXKGS-UHFFFAOYSA-N

Compound name

5-[4-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]-4-methyl-1,3-thiazole-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]+	638.24318	235.5
[M+Na]+	660.22512	238.6
[M-H]-	636.22862	253.2
[M+NH4]+	655.26972	239.9
[M+K]+	676.19906	236.5
[M+H-H2O]+	620.23316	229.5
[M+HCOO]-	682.23410	247.3
[M+CH3COO]-	696.24975	241.5
[M+Na-2H]-	658.21057	227.5
[M]+	637.23535	238.5
[M]-	637.23645	238.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.24318

235.5

[M+Na]+

660.22512

238.6

[M-H]-

636.22862

253.2

[M+NH4]+

655.26972

239.9

[M+K]+

676.19906

236.5

[M+H-H2O]+

620.23316

229.5

[M+HCOO]-

682.23410

247.3

[M+CH3COO]-

696.24975

241.5

[M+Na-2H]-

658.21057

227.5

[M]+

637.23535

238.5

[M]-

637.23645

238.5

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

5-[4-({[1-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)cyclopentyl]carbonyl}amino)phenyl]-4-methyl-1,3-thiazole-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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