PubChemLite - Chembl216689 (C29H30N2O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2CC(CC2=O)C(=O)NC3=CC(=C(C(=C3)C4=CC=CC=C4)O)C5=CC=CC=C5

InChI

InChI=1S/C29H30N2O3/c32-27-16-22(19-31(27)24-14-8-3-9-15-24)29(34)30-23-17-25(20-10-4-1-5-11-20)28(33)26(18-23)21-12-6-2-7-13-21/h1-2,4-7,10-13,17-18,22,24,33H,3,8-9,14-16,19H2,(H,30,34)

InChIKey

LQDWIZNKPVLTTR-UHFFFAOYSA-N

Compound name

1-cyclohexyl-N-(4-hydroxy-3,5-diphenylphenyl)-5-oxopyrrolidine-3-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]+	455.23293	210.7
[M+Na]+	477.21487	212.1
[M-H]-	453.21837	222.2
[M+NH4]+	472.25947	217.0
[M+K]+	493.18881	205.1
[M+H-H2O]+	437.22291	198.6
[M+HCOO]-	499.22385	225.1
[M+CH3COO]-	513.23950	216.7
[M+Na-2H]-	475.20032	205.7
[M]+	454.22510	202.6
[M]-	454.22620	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.23293

210.7

[M+Na]+

477.21487

212.1

[M-H]-

453.21837

222.2

[M+NH4]+

472.25947

217.0

[M+K]+

493.18881

205.1

[M+H-H2O]+

437.22291

198.6

[M+HCOO]-

499.22385

225.1

[M+CH3COO]-

513.23950

216.7

[M+Na-2H]-

475.20032

205.7

[M]+

454.22510

202.6

[M]-

454.22620

202.6

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

Chembl216689

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe