PubChemLite - Chembl1087696 (C31H29N5O2S2)

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=CSC=C7

InChI

InChI=1S/C31H29N5O2S2/c37-23-7-8-25-24(14-23)21(15-32-25)13-26(28-17-40-18-33-28)35-31(38)19-6-9-29-27(12-19)34-30(20-10-11-39-16-20)36(29)22-4-2-1-3-5-22/h6-12,14-18,22,26,32,37H,1-5,13H2,(H,35,38)/t26-/m0/s1

InChIKey

JSWXCRZKTLLEMO-SANMLTNESA-N

Compound name

1-cyclohexyl-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]-2-thiophen-3-ylbenzimidazole-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]+	568.18358	219.2
[M+Na]+	590.16552	228.4
[M-H]-	566.16902	232.9
[M+NH4]+	585.21012	227.5
[M+K]+	606.13946	222.0
[M+H-H2O]+	550.17356	215.5
[M+HCOO]-	612.17450	228.7
[M+CH3COO]-	626.19015	227.0
[M+Na-2H]-	588.15097	213.3
[M]+	567.17575	224.6
[M]-	567.17685	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.18358

219.2

[M+Na]+

590.16552

228.4

[M-H]-

566.16902

232.9

[M+NH4]+

585.21012

227.5

[M+K]+

606.13946

222.0

[M+H-H2O]+

550.17356

215.5

[M+HCOO]-

612.17450

228.7

[M+CH3COO]-

626.19015

227.0

[M+Na-2H]-

588.15097

213.3

[M]+

567.17575

224.6

[M]-

567.17685

224.6

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

Chembl1087696

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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