PubChemLite - Chembl59328 (C34H37N3O)

Structural Information

Molecular Formula

SMILES

CC1(CCN(CC1)C(=O)C2=CC=CC3=CC=CC=C32)N4CCC(CC4)N(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C34H37N3O/c1-34(21-25-35(26-22-34)33(38)32-18-10-12-27-11-8-9-17-31(27)32)36-23-19-30(20-24-36)37(28-13-4-2-5-14-28)29-15-6-3-7-16-29/h2-18,30H,19-26H2,1H3

InChIKey

CWHJFZWERDLNIU-UHFFFAOYSA-N

Compound name

[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]-naphthalen-1-ylmethanone

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]+	504.30095	227.0
[M+Na]+	526.28289	226.1
[M-H]-	502.28639	237.7
[M+NH4]+	521.32749	230.8
[M+K]+	542.25683	218.6
[M+H-H2O]+	486.29093	209.7
[M+HCOO]-	548.29187	236.5
[M+CH3COO]-	562.30752	230.3
[M+Na-2H]-	524.26834	225.4
[M]+	503.29312	216.7
[M]-	503.29422	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.30095

227.0

[M+Na]+

526.28289

226.1

[M-H]-

502.28639

237.7

[M+NH4]+

521.32749

230.8

[M+K]+

542.25683

218.6

[M+H-H2O]+

486.29093

209.7

[M+HCOO]-

548.29187

236.5

[M+CH3COO]-

562.30752

230.3

[M+Na-2H]-

524.26834

225.4

[M]+

503.29312

216.7

[M]-

503.29422

216.7

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

Chembl59328

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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