PubChemLite - Chembl1077329 (C33H31N5O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C6=CSC=N6)N=C2C7=CC=CC=C7

InChI

InChI=1S/C33H31N5O2S/c39-25-12-13-27-26(17-25)23(18-34-27)16-28(30-19-41-20-35-30)37-33(40)22-11-14-31-29(15-22)36-32(21-7-3-1-4-8-21)38(31)24-9-5-2-6-10-24/h1,3-4,7-8,11-15,17-20,24,28,34,39H,2,5-6,9-10,16H2,(H,37,40)/t28-/m0/s1

InChIKey

IKWNEEUTOVQSFE-NDEPHWFRSA-N

Compound name

1-cyclohexyl-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]-2-phenylbenzimidazole-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]+	562.22713	222.2
[M+Na]+	584.20907	227.8
[M-H]-	560.21257	233.9
[M+NH4]+	579.25367	226.8
[M+K]+	600.18301	219.8
[M+H-H2O]+	544.21711	213.4
[M+HCOO]-	606.21805	231.9
[M+CH3COO]-	620.23370	228.0
[M+Na-2H]-	582.19452	217.1
[M]+	561.21930	222.9
[M]-	561.22040	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.22713

222.2

[M+Na]+

584.20907

227.8

[M-H]-

560.21257

233.9

[M+NH4]+

579.25367

226.8

[M+K]+

600.18301

219.8

[M+H-H2O]+

544.21711

213.4

[M+HCOO]-

606.21805

231.9

[M+CH3COO]-

620.23370

228.0

[M+Na-2H]-

582.19452

217.1

[M]+

561.21930

222.9

[M]-

561.22040

222.9

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

Chembl1077329

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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