PubChemLite - M.g. 16242 (C32H39N3O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2CCCC(=O)N2CCCN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C32H39N3O2/c1-37-29-18-16-26(17-19-29)30-14-8-15-31(36)35(30)21-9-20-33-22-24-34(25-23-33)32(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-7,10-13,16-19,30,32H,8-9,14-15,20-25H2,1H3

InChIKey

LJUNIMFSIPHPTM-UHFFFAOYSA-N

Compound name

1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-6-(4-methoxyphenyl)piperidin-2-one

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]+	498.31151	227.8
[M+Na]+	520.29345	226.7
[M-H]-	496.29695	235.4
[M+NH4]+	515.33805	227.8
[M+K]+	536.26739	218.7
[M+H-H2O]+	480.30149	211.0
[M+HCOO]-	542.30243	235.7
[M+CH3COO]-	556.31808	230.4
[M+Na-2H]-	518.27890	223.0
[M]+	497.30368	219.7
[M]-	497.30478	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.31151

227.8

[M+Na]+

520.29345

226.7

[M-H]-

496.29695

235.4

[M+NH4]+

515.33805

227.8

[M+K]+

536.26739

218.7

[M+H-H2O]+

480.30149

211.0

[M+HCOO]-

542.30243

235.7

[M+CH3COO]-

556.31808

230.4

[M+Na-2H]-

518.27890

223.0

[M]+

497.30368

219.7

[M]-

497.30478

219.7

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

M.g. 16242

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe