PubChemLite - Chembl416512 (C34H43N3O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)N(CC4=CC=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C34H43N3O/c1-27-11-10-12-28(2)32(27)33(38)35-23-19-34(3,20-24-35)37-21-17-31(18-22-37)36(25-29-13-6-4-7-14-29)26-30-15-8-5-9-16-30/h4-16,31H,17-26H2,1-3H3

InChIKey

QDOTVMNTDPQVQO-UHFFFAOYSA-N

Compound name

[4-[4-(dibenzylamino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone

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]+	510.34788	231.9
[M+Na]+	532.32982	230.7
[M-H]-	508.33332	242.3
[M+NH4]+	527.37442	235.3
[M+K]+	548.30376	223.9
[M+H-H2O]+	492.33786	215.6
[M+HCOO]-	554.33880	242.0
[M+CH3COO]-	568.35445	235.2
[M+Na-2H]-	530.31527	227.0
[M]+	509.34005	223.7
[M]-	509.34115	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.34788

231.9

[M+Na]+

532.32982

230.7

[M-H]-

508.33332

242.3

[M+NH4]+

527.37442

235.3

[M+K]+

548.30376

223.9

[M+H-H2O]+

492.33786

215.6

[M+HCOO]-

554.33880

242.0

[M+CH3COO]-

568.35445

235.2

[M+Na-2H]-

530.31527

227.0

[M]+

509.34005

223.7

[M]-

509.34115

223.7

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

Chembl416512

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe