PubChemLite - Chembl430867 (C32H43N3O3)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)C[C@H]2CN(C[C@@H]2C3=CC=CC=C3)C(=O)C4CCCC4)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C32H43N3O3/c1-2-35(32(37)38-24-25-11-5-3-6-12-25)29-17-19-33(20-18-29)21-28-22-34(31(36)27-15-9-10-16-27)23-30(28)26-13-7-4-8-14-26/h3-8,11-14,27-30H,2,9-10,15-24H2,1H3/t28-,30+/m0/s1

InChIKey

XIMQRVAHXBOEOW-MFMCTBQISA-N

Compound name

benzyl N-[1-[[(3S,4S)-1-(cyclopentanecarbonyl)-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]+	518.33772	228.1
[M+Na]+	540.31966	224.2
[M-H]-	516.32316	239.4
[M+NH4]+	535.36426	232.9
[M+K]+	556.29360	219.9
[M+H-H2O]+	500.32770	215.2
[M+HCOO]-	562.32864	239.3
[M+CH3COO]-	576.34429	246.3
[M+Na-2H]-	538.30511	216.9
[M]+	517.32989	220.9
[M]-	517.33099	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.33772

228.1

[M+Na]+

540.31966

224.2

[M-H]-

516.32316

239.4

[M+NH4]+

535.36426

232.9

[M+K]+

556.29360

219.9

[M+H-H2O]+

500.32770

215.2

[M+HCOO]-

562.32864

239.3

[M+CH3COO]-

576.34429

246.3

[M+Na-2H]-

538.30511

216.9

[M]+

517.32989

220.9

[M]-

517.33099

220.9

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

Chembl430867

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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