PubChemLite - Chembl222143 (C33H34N6O3S)

Structural Information

Molecular Formula

SMILES

CN(C)C1=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/C33H34N6O3S/c1-38(2)33-37-29(19-43-33)27(15-22-17-34-26-10-9-24(40)16-25(22)26)36-32(41)20-8-11-30-28(14-20)35-31(21-12-13-42-18-21)39(30)23-6-4-3-5-7-23/h8-14,16-19,23,27,34,40H,3-7,15H2,1-2H3,(H,36,41)/t27-/m0/s1

InChIKey

PNMSGHDBJPSMSD-MHZLTWQESA-N

Compound name

1-cyclohexyl-N-[(1S)-1-[2-(dimethylamino)-1,3-thiazol-4-yl]-2-(5-hydroxy-1H-indol-3-yl)ethyl]-2-(furan-3-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]+	595.24861	227.0
[M+Na]+	617.23055	233.0
[M-H]-	593.23405	242.8
[M+NH4]+	612.27515	232.0
[M+K]+	633.20449	229.6
[M+H-H2O]+	577.23859	221.0
[M+HCOO]-	639.23953	240.1
[M+CH3COO]-	653.25518	234.2
[M+Na-2H]-	615.21600	220.3
[M]+	594.24078	233.5
[M]-	594.24188	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.24861

227.0

[M+Na]+

617.23055

233.0

[M-H]-

593.23405

242.8

[M+NH4]+

612.27515

232.0

[M+K]+

633.20449

229.6

[M+H-H2O]+

577.23859

221.0

[M+HCOO]-

639.23953

240.1

[M+CH3COO]-

653.25518

234.2

[M+Na-2H]-

615.21600

220.3

[M]+

594.24078

233.5

[M]-

594.24188

233.5

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

Chembl222143

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe