PubChemLite - Chembl93277 (C31H38N2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=CC=CC=C2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)CCCC5=CC=CC=C5

InChI

InChI=1S/C31H38N2/c1-4-11-26(12-5-1)13-10-20-33-24-30(31(25-33)29-16-8-3-9-17-29)23-32-21-18-28(19-22-32)27-14-6-2-7-15-27/h1-9,11-12,14-17,28,30-31H,10,13,18-25H2/t30-,31+/m0/s1

InChIKey

SAGVACGYDFCJIK-IOWSJCHKSA-N

Compound name

4-phenyl-1-[[(3S,4S)-4-phenyl-1-(3-phenylpropyl)pyrrolidin-3-yl]methyl]piperidine

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]+	439.31078	213.1
[M+Na]+	461.29272	213.3
[M-H]-	437.29622	222.9
[M+NH4]+	456.33732	219.4
[M+K]+	477.26666	204.3
[M+H-H2O]+	421.30076	198.7
[M+HCOO]-	483.30170	225.9
[M+CH3COO]-	497.31735	218.2
[M+Na-2H]-	459.27817	208.2
[M]+	438.30295	205.0
[M]-	438.30405	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.31078

213.1

[M+Na]+

461.29272

213.3

[M-H]-

437.29622

222.9

[M+NH4]+

456.33732

219.4

[M+K]+

477.26666

204.3

[M+H-H2O]+

421.30076

198.7

[M+HCOO]-

483.30170

225.9

[M+CH3COO]-

497.31735

218.2

[M+Na-2H]-

459.27817

208.2

[M]+

438.30295

205.0

[M]-

438.30405

205.0

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

Chembl93277

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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