PubChemLite - Chembl376874 (C32H31N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=CS1)[C@H](CC2=CNC3=C2C=C(C=C3)O)NC(=O)C4=CC5=C(C=C4)N(C(=N5)C6=COC=C6)C7CCCCC7

InChI

InChI=1S/C32H31N5O3S/c1-19-34-29(18-41-19)27(14-22-16-33-26-9-8-24(38)15-25(22)26)36-32(39)20-7-10-30-28(13-20)35-31(21-11-12-40-17-21)37(30)23-5-3-2-4-6-23/h7-13,15-18,23,27,33,38H,2-6,14H2,1H3,(H,36,39)/t27-/m0/s1

InChIKey

IDTRIFVGSLOPMH-MHZLTWQESA-N

Compound name

1-cyclohexyl-2-(furan-3-yl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide

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]+	566.22208	222.3
[M+Na]+	588.20402	229.9
[M-H]-	564.20752	236.9
[M+NH4]+	583.24862	228.2
[M+K]+	604.17796	225.1
[M+H-H2O]+	548.21206	216.7
[M+HCOO]-	610.21300	234.4
[M+CH3COO]-	624.22865	229.9
[M+Na-2H]-	586.18947	214.8
[M]+	565.21425	227.9
[M]-	565.21535	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.22208

222.3

[M+Na]+

588.20402

229.9

[M-H]-

564.20752

236.9

[M+NH4]+

583.24862

228.2

[M+K]+

604.17796

225.1

[M+H-H2O]+

548.21206

216.7

[M+HCOO]-

610.21300

234.4

[M+CH3COO]-

624.22865

229.9

[M+Na-2H]-

586.18947

214.8

[M]+

565.21425

227.9

[M]-

565.21535

227.9

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

Chembl376874

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe