PubChemLite - Schembl5823384 (C31H36N2O2)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C([C@H]1CCCN(C1)CCC2=CC3=C(C=C2)OCC3)(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C31H36N2O2/c1-32(2)30(34)31(26-10-5-3-6-11-26,27-12-7-4-8-13-27)28-14-9-19-33(23-28)20-17-24-15-16-29-25(22-24)18-21-35-29/h3-8,10-13,15-16,22,28H,9,14,17-21,23H2,1-2H3/t28-/m0/s1

InChIKey

VTGBRADNFRDZNJ-NDEPHWFRSA-N

Compound name

2-[(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-3-yl]-N,N-dimethyl-2,2-diphenylacetamide

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]+	469.28496	217.0
[M+Na]+	491.26690	216.8
[M-H]-	467.27040	228.4
[M+NH4]+	486.31150	223.5
[M+K]+	507.24084	212.5
[M+H-H2O]+	451.27494	205.0
[M+HCOO]-	513.27588	229.7
[M+CH3COO]-	527.29153	222.8
[M+Na-2H]-	489.25235	215.4
[M]+	468.27713	213.1
[M]-	468.27823	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.28496

217.0

[M+Na]+

491.26690

216.8

[M-H]-

467.27040

228.4

[M+NH4]+

486.31150

223.5

[M+K]+

507.24084

212.5

[M+H-H2O]+

451.27494

205.0

[M+HCOO]-

513.27588

229.7

[M+CH3COO]-

527.29153

222.8

[M+Na-2H]-

489.25235

215.4

[M]+

468.27713

213.1

[M]-

468.27823

213.1

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

Schembl5823384

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe