PubChemLite - Chembl385650 (C31H34N2O3)

Structural Information

Molecular Formula

SMILES

C1CCCC(CCC1)N2CC(CC2=O)C(=O)NC3=CC(=C(C(=C3)C4=CC=CC=C4)O)C5=CC=CC=C5

InChI

InChI=1S/C31H34N2O3/c34-29-18-24(21-33(29)26-16-10-2-1-3-11-17-26)31(36)32-25-19-27(22-12-6-4-7-13-22)30(35)28(20-25)23-14-8-5-9-15-23/h4-9,12-15,19-20,24,26,35H,1-3,10-11,16-18,21H2,(H,32,36)

InChIKey

HMMGUFJOQNBLCW-UHFFFAOYSA-N

Compound name

1-cyclooctyl-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]+	483.26424	189.1
[M+Na]+	505.24618	190.9
[M-H]-	481.24968	194.1
[M+NH4]+	500.29078	191.5
[M+K]+	521.22012	188.5
[M+H-H2O]+	465.25422	182.5
[M+HCOO]-	527.25516	194.8
[M+CH3COO]-	541.27081	190.5
[M+Na-2H]-	503.23163	183.9
[M]+	482.25641	185.0
[M]-	482.25751	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.26424

189.1

[M+Na]+

505.24618

190.9

[M-H]-

481.24968

194.1

[M+NH4]+

500.29078

191.5

[M+K]+

521.22012

188.5

[M+H-H2O]+

465.25422

182.5

[M+HCOO]-

527.25516

194.8

[M+CH3COO]-

541.27081

190.5

[M+Na-2H]-

503.23163

183.9

[M]+

482.25641

185.0

[M]-

482.25751

185.0

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

Chembl385650

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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