PubChemLite - Chembl216512 (C28H34ClN3O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2CC(CC2=O)C(=O)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C28H34ClN3O2/c29-24-13-11-22(12-14-24)27(21-7-3-1-4-8-21)30-15-17-31(18-16-30)28(34)23-19-26(33)32(20-23)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,23,25,27H,2,5-6,9-10,15-20H2

InChIKey

OWZPGYIQPQJPLP-UHFFFAOYSA-N

Compound name

4-[4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carbonyl]-1-cyclohexylpyrrolidin-2-one

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]+	480.24123	219.4
[M+Na]+	502.22317	219.0
[M-H]-	478.22667	227.7
[M+NH4]+	497.26777	223.2
[M+K]+	518.19711	211.4
[M+H-H2O]+	462.23121	205.1
[M+HCOO]-	524.23215	221.8
[M+CH3COO]-	538.24780	222.9
[M+Na-2H]-	500.20862	210.1
[M]+	479.23340	209.9
[M]-	479.23450	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.24123

219.4

[M+Na]+

502.22317

219.0

[M-H]-

478.22667

227.7

[M+NH4]+

497.26777

223.2

[M+K]+

518.19711

211.4

[M+H-H2O]+

462.23121

205.1

[M+HCOO]-

524.23215

221.8

[M+CH3COO]-

538.24780

222.9

[M+Na-2H]-

500.20862

210.1

[M]+

479.23340

209.9

[M]-

479.23450

209.9

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

Chembl216512

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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