PubChemLite - Schembl4777971 (C35H43N3O3)

Structural Information

Molecular Formula

SMILES

C1CC(CN(C1)C(=O)OCC2=CC=CC=C2)C(=O)N(CCCN3CCC(CC3)CC4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C35H43N3O3/c39-34(32-16-10-22-37(27-32)35(40)41-28-31-14-6-2-7-15-31)38(33-17-8-3-9-18-33)23-11-21-36-24-19-30(20-25-36)26-29-12-4-1-5-13-29/h1-9,12-15,17-18,30,32H,10-11,16,19-28H2

InChIKey

NAMNVKJJMXSBMN-UHFFFAOYSA-N

Compound name

benzyl 3-[3-(4-benzylpiperidin-1-yl)propyl-phenylcarbamoyl]piperidine-1-carboxylate

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]+	554.33772	237.2
[M+Na]+	576.31966	232.0
[M-H]-	552.32316	246.2
[M+NH4]+	571.36426	235.8
[M+K]+	592.29360	226.2
[M+H-H2O]+	536.32770	220.6
[M+HCOO]-	598.32864	246.4
[M+CH3COO]-	612.34429	238.6
[M+Na-2H]-	574.30511	231.9
[M]+	553.32989	229.3
[M]-	553.33099	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.33772

237.2

[M+Na]+

576.31966

232.0

[M-H]-

552.32316

246.2

[M+NH4]+

571.36426

235.8

[M+K]+

592.29360

226.2

[M+H-H2O]+

536.32770

220.6

[M+HCOO]-

598.32864

246.4

[M+CH3COO]-

612.34429

238.6

[M+Na-2H]-

574.30511

231.9

[M]+

553.32989

229.3

[M]-

553.33099

229.3

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

Schembl4777971

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe