PubChemLite - 2-[4-({[4-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)-1-ethylpiperidin-4-yl]carbonyl}amino)phenyl]-1,3-thiazole-4-carboxylic acid (C36H38N6O5S)

Structural Information

Molecular Formula

SMILES

CCN1CCC(CC1)(C(=O)NC2=CC=C(C=C2)C3=NC(=CS3)C(=O)O)NC(=O)C4=CC5=C(C=C4)N(C(=N5)C6=COC=C6)C7CCCCC7

InChI

InChI=1S/C36H38N6O5S/c1-2-41-17-15-36(16-18-41,35(46)37-26-11-8-23(9-12-26)33-39-29(22-48-33)34(44)45)40-32(43)24-10-13-30-28(20-24)38-31(25-14-19-47-21-25)42(30)27-6-4-3-5-7-27/h8-14,19-22,27H,2-7,15-18H2,1H3,(H,37,46)(H,40,43)(H,44,45)

InChIKey

YPLDTTVSSUZXMF-UHFFFAOYSA-N

Compound name

2-[4-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-1-ethylpiperidine-4-carbonyl]amino]phenyl]-1,3-thiazole-4-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]+	667.26973	240.5
[M+Na]+	689.25167	242.2
[M-H]-	665.25517	255.2
[M+NH4]+	684.29627	240.1
[M+K]+	705.22561	239.0
[M+H-H2O]+	649.25971	231.5
[M+HCOO]-	711.26065	248.1
[M+CH3COO]-	725.27630	244.4
[M+Na-2H]-	687.23712	234.1
[M]+	666.26190	241.3
[M]-	666.26300	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.26973

240.5

[M+Na]+

689.25167

242.2

[M-H]-

665.25517

255.2

[M+NH4]+

684.29627

240.1

[M+K]+

705.22561

239.0

[M+H-H2O]+

649.25971

231.5

[M+HCOO]-

711.26065

248.1

[M+CH3COO]-

725.27630

244.4

[M+Na-2H]-

687.23712

234.1

[M]+

666.26190

241.3

[M]-

666.26300

241.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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