PubChemLite - Chembl376192 (C33H33N5O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)NCC5=CN=CC=C5)N=C2C6=COC=C6

InChI

InChI=1S/C33H33N5O4/c39-27-11-8-22(9-12-27)17-29(33(41)35-20-23-5-4-15-34-19-23)37-32(40)24-10-13-30-28(18-24)36-31(25-14-16-42-21-25)38(30)26-6-2-1-3-7-26/h4-5,8-16,18-19,21,26,29,39H,1-3,6-7,17,20H2,(H,35,41)(H,37,40)/t29-/m0/s1

InChIKey

LQAZGXAKGGAUOJ-LJAQVGFWSA-N

Compound name

1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-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]+	564.26051	226.7
[M+Na]+	586.24245	227.1
[M-H]-	562.24595	238.4
[M+NH4]+	581.28705	226.6
[M+K]+	602.21639	222.3
[M+H-H2O]+	546.25049	214.2
[M+HCOO]-	608.25143	240.1
[M+CH3COO]-	622.26708	231.1
[M+Na-2H]-	584.22790	223.5
[M]+	563.25268	224.7
[M]-	563.25378	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.26051

226.7

[M+Na]+

586.24245

227.1

[M-H]-

562.24595

238.4

[M+NH4]+

581.28705

226.6

[M+K]+

602.21639

222.3

[M+H-H2O]+

546.25049

214.2

[M+HCOO]-

608.25143

240.1

[M+CH3COO]-

622.26708

231.1

[M+Na-2H]-

584.22790

223.5

[M]+

563.25268

224.7

[M]-

563.25378

224.7

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

Chembl376192

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe