PubChemLite - Chembl91339 (C35H38N2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=CC=CC=C2)C[C@H]3CN(C[C@@H]3C4=CC=CC(=C4)C5=CC=CC=C5)CC6=CC=CC=C6

InChI

InChI=1S/C35H38N2/c1-4-11-28(12-5-1)24-37-26-34(25-36-21-19-31(20-22-36)29-13-6-2-7-14-29)35(27-37)33-18-10-17-32(23-33)30-15-8-3-9-16-30/h1-18,23,31,34-35H,19-22,24-27H2/t34-,35+/m0/s1

InChIKey

NGHZITOYYPOZLV-OIDHKYIRSA-N

Compound name

1-[[(3S,4S)-1-benzyl-4-(3-phenylphenyl)pyrrolidin-3-yl]methyl]-4-phenylpiperidine

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]+	487.31078	224.9
[M+Na]+	509.29272	225.2
[M-H]-	485.29622	237.3
[M+NH4]+	504.33732	228.5
[M+K]+	525.26666	215.0
[M+H-H2O]+	469.30076	209.0
[M+HCOO]-	531.30170	237.0
[M+CH3COO]-	545.31735	229.1
[M+Na-2H]-	507.27817	219.0
[M]+	486.30295	215.5
[M]-	486.30405	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.31078

224.9

[M+Na]+

509.29272

225.2

[M-H]-

485.29622

237.3

[M+NH4]+

504.33732

228.5

[M+K]+

525.26666

215.0

[M+H-H2O]+

469.30076

209.0

[M+HCOO]-

531.30170

237.0

[M+CH3COO]-

545.31735

229.1

[M+Na-2H]-

507.27817

219.0

[M]+

486.30295

215.5

[M]-

486.30405

215.5

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

Chembl91339

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe