PubChemLite - Chembl316073 (C29H31ClN2O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H31ClN2O/c30-27-13-11-25(12-14-27)29(33)32-20-26(28(21-32)24-9-5-2-6-10-24)19-31-17-15-23(16-18-31)22-7-3-1-4-8-22/h1-14,23,26,28H,15-21H2/t26-,28+/m0/s1

InChIKey

AAEHNXBQLULMSR-XTEPFMGCSA-N

Compound name

(4-chlorophenyl)-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]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]+	459.21978	216.3
[M+Na]+	481.20172	218.9
[M-H]-	457.20522	226.7
[M+NH4]+	476.24632	222.8
[M+K]+	497.17566	209.8
[M+H-H2O]+	441.20976	202.6
[M+HCOO]-	503.21070	224.5
[M+CH3COO]-	517.22635	221.9
[M+Na-2H]-	479.18717	210.1
[M]+	458.21195	210.7
[M]-	458.21305	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.21978

216.3

[M+Na]+

481.20172

218.9

[M-H]-

457.20522

226.7

[M+NH4]+

476.24632

222.8

[M+K]+

497.17566

209.8

[M+H-H2O]+

441.20976

202.6

[M+HCOO]-

503.21070

224.5

[M+CH3COO]-

517.22635

221.9

[M+Na-2H]-

479.18717

210.1

[M]+

458.21195

210.7

[M]-

458.21305

210.7

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

Chembl316073

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe