PubChemLite - Chembl327801 (C33H41N3O2)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)C[C@H]2CN(C[C@@H]2C3=CC=CC=C3)CC4=CC=CC=C4)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C33H41N3O2/c1-2-36(33(37)38-26-28-14-8-4-9-15-28)31-18-20-34(21-19-31)23-30-24-35(22-27-12-6-3-7-13-27)25-32(30)29-16-10-5-11-17-29/h3-17,30-32H,2,18-26H2,1H3/t30-,32+/m0/s1

InChIKey

YENQPZRMKBJCFS-XDFJSJKPSA-N

Compound name

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

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]+	512.32718	228.6
[M+Na]+	534.30912	226.5
[M-H]-	510.31262	239.5
[M+NH4]+	529.35372	231.8
[M+K]+	550.28306	220.2
[M+H-H2O]+	494.31716	213.6
[M+HCOO]-	556.31810	241.7
[M+CH3COO]-	570.33375	232.5
[M+Na-2H]-	532.29457	222.3
[M]+	511.31935	223.1
[M]-	511.32045	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.32718

228.6

[M+Na]+

534.30912

226.5

[M-H]-

510.31262

239.5

[M+NH4]+

529.35372

231.8

[M+K]+

550.28306

220.2

[M+H-H2O]+

494.31716

213.6

[M+HCOO]-

556.31810

241.7

[M+CH3COO]-

570.33375

232.5

[M+Na-2H]-

532.29457

222.3

[M]+

511.31935

223.1

[M]-

511.32045

223.1

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

Chembl327801

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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