PubChemLite - Chembl1077319 (C32H32N6O2S)

Structural Information

Molecular Formula

SMILES

CN1C=CC=C1C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)N[C@@H](CC5=CNC6=C5C=C(C=C6)O)C7=CSC=N7

InChI

InChI=1S/C32H32N6O2S/c1-37-13-5-8-30(37)31-35-27-14-20(9-12-29(27)38(31)22-6-3-2-4-7-22)32(40)36-26(28-18-41-19-34-28)15-21-17-33-25-11-10-23(39)16-24(21)25/h5,8-14,16-19,22,26,33,39H,2-4,6-7,15H2,1H3,(H,36,40)/t26-/m0/s1

InChIKey

ZRXGKCCYQOMSJI-SANMLTNESA-N

Compound name

1-cyclohexyl-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]-2-(1-methylpyrrol-2-yl)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]+	565.23808	222.0
[M+Na]+	587.22002	229.6
[M-H]-	563.22352	235.0
[M+NH4]+	582.26462	228.0
[M+K]+	603.19396	222.9
[M+H-H2O]+	547.22806	215.0
[M+HCOO]-	609.22900	233.5
[M+CH3COO]-	623.24465	229.0
[M+Na-2H]-	585.20547	214.3
[M]+	564.23025	226.3
[M]-	564.23135	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.23808

222.0

[M+Na]+

587.22002

229.6

[M-H]-

563.22352

235.0

[M+NH4]+

582.26462

228.0

[M+K]+

603.19396

222.9

[M+H-H2O]+

547.22806

215.0

[M+HCOO]-

609.22900

233.5

[M+CH3COO]-

623.24465

229.0

[M+Na-2H]-

585.20547

214.3

[M]+

564.23025

226.3

[M]-

564.23135

226.3

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

Chembl1077319

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe