PubChemLite - Chembl1077321 (C32H30N6O2S)

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=N7

InChI

InChI=1S/C32H30N6O2S/c39-23-10-11-25-24(16-23)21(17-34-25)15-27(29-18-41-19-35-29)37-32(40)20-9-12-30-28(14-20)36-31(26-8-4-5-13-33-26)38(30)22-6-2-1-3-7-22/h4-5,8-14,16-19,22,27,34,39H,1-3,6-7,15H2,(H,37,40)/t27-/m0/s1

InChIKey

CTJUVPHBVVMJHR-MHZLTWQESA-N

Compound name

1-cyclohexyl-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]-2-pyridin-2-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]+	563.22238	219.9
[M+Na]+	585.20432	226.0
[M-H]-	561.20782	230.8
[M+NH4]+	580.24892	223.3
[M+K]+	601.17826	217.9
[M+H-H2O]+	545.21236	210.9
[M+HCOO]-	607.21330	228.8
[M+CH3COO]-	621.22895	225.6
[M+Na-2H]-	583.18977	215.4
[M]+	562.21455	220.9
[M]-	562.21565	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.22238

219.9

[M+Na]+

585.20432

226.0

[M-H]-

561.20782

230.8

[M+NH4]+

580.24892

223.3

[M+K]+

601.17826

217.9

[M+H-H2O]+

545.21236

210.9

[M+HCOO]-

607.21330

228.8

[M+CH3COO]-

621.22895

225.6

[M+Na-2H]-

583.18977

215.4

[M]+

562.21455

220.9

[M]-

562.21565

220.9

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

Chembl1077321

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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