PubChemLite - Chembl221969 (C32H32N6O3S)

Structural Information

Molecular Formula

SMILES

CNC1=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/C32H32N6O3S/c1-33-32-37-28(18-42-32)26(14-21-16-34-25-9-8-23(39)15-24(21)25)36-31(40)19-7-10-29-27(13-19)35-30(20-11-12-41-17-20)38(29)22-5-3-2-4-6-22/h7-13,15-18,22,26,34,39H,2-6,14H2,1H3,(H,33,37)(H,36,40)/t26-/m0/s1

InChIKey

WZSOUILVQVQULJ-SANMLTNESA-N

Compound name

1-cyclohexyl-2-(furan-3-yl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-[2-(methylamino)-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]+	581.23293	220.8
[M+Na]+	603.21487	227.4
[M-H]-	579.21837	235.5
[M+NH4]+	598.25947	225.9
[M+K]+	619.18881	222.8
[M+H-H2O]+	563.22291	215.1
[M+HCOO]-	625.22385	233.9
[M+CH3COO]-	639.23950	228.1
[M+Na-2H]-	601.20032	215.4
[M]+	580.22510	226.1
[M]-	580.22620	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.23293

220.8

[M+Na]+

603.21487

227.4

[M-H]-

579.21837

235.5

[M+NH4]+

598.25947

225.9

[M+K]+

619.18881

222.8

[M+H-H2O]+

563.22291

215.1

[M+HCOO]-

625.22385

233.9

[M+CH3COO]-

639.23950

228.1

[M+Na-2H]-

601.20032

215.4

[M]+

580.22510

226.1

[M]-

580.22620

226.1

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

Chembl221969

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe