PubChemLite - Chembl327898 (C31H43N3O2)

Structural Information

Molecular Formula

SMILES

COC(=O)N(CC1CCCC1)C2CCN(CC2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C31H43N3O2/c1-36-31(35)34(21-26-12-8-9-13-26)29-16-18-32(19-17-29)22-28-23-33(20-25-10-4-2-5-11-25)24-30(28)27-14-6-3-7-15-27/h2-7,10-11,14-15,26,28-30H,8-9,12-13,16-24H2,1H3/t28-,30+/m0/s1

InChIKey

GDFLQYPZLFZIII-MFMCTBQISA-N

Compound name

methyl N-[1-[[(3S,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-(cyclopentylmethyl)carbamate

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]+	490.34282	222.3
[M+Na]+	512.32476	219.1
[M-H]-	488.32826	233.5
[M+NH4]+	507.36936	228.5
[M+K]+	528.29870	214.1
[M+H-H2O]+	472.33280	209.1
[M+HCOO]-	534.33374	234.5
[M+CH3COO]-	548.34939	226.5
[M+Na-2H]-	510.31021	212.2
[M]+	489.33499	214.7
[M]-	489.33609	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.34282

222.3

[M+Na]+

512.32476

219.1

[M-H]-

488.32826

233.5

[M+NH4]+

507.36936

228.5

[M+K]+

528.29870

214.1

[M+H-H2O]+

472.33280

209.1

[M+HCOO]-

534.33374

234.5

[M+CH3COO]-

548.34939

226.5

[M+Na-2H]-

510.31021

212.2

[M]+

489.33499

214.7

[M]-

489.33609

214.7

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

Chembl327898

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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