PubChemLite - Chembl329382 (C31H36N2O2)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC=CC(=C1)[C@H]2CN(C[C@@H]2CN3CCC(CC3)C4=CC=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C31H36N2O2/c1-35-31(34)28-14-8-13-27(19-28)30-23-33(20-24-9-4-2-5-10-24)22-29(30)21-32-17-15-26(16-18-32)25-11-6-3-7-12-25/h2-14,19,26,29-30H,15-18,20-23H2,1H3/t29-,30+/m0/s1

InChIKey

QVUSLFAVRYPDRJ-XZWHSSHBSA-N

Compound name

methyl 3-[(3S,4S)-1-benzyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-3-yl]benzoate

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]+	469.28496	219.2
[M+Na]+	491.26690	219.9
[M-H]-	467.27040	229.7
[M+NH4]+	486.31150	224.3
[M+K]+	507.24084	212.5
[M+H-H2O]+	451.27494	205.2
[M+HCOO]-	513.27588	231.5
[M+CH3COO]-	527.29153	224.3
[M+Na-2H]-	489.25235	212.8
[M]+	468.27713	213.0
[M]-	468.27823	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.28496

219.2

[M+Na]+

491.26690

219.9

[M-H]-

467.27040

229.7

[M+NH4]+

486.31150

224.3

[M+K]+

507.24084

212.5

[M+H-H2O]+

451.27494

205.2

[M+HCOO]-

513.27588

231.5

[M+CH3COO]-

527.29153

224.3

[M+Na-2H]-

489.25235

212.8

[M]+

468.27713

213.0

[M]-

468.27823

213.0

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

Chembl329382

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe