PubChemLite - Uk-201844 (C29H32N2O2)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](CN(C1)CCC2=CC3=C(C=C2)OCC3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C(=O)N

InChI

InChI=1S/C29H32N2O2/c30-28(32)29(24-8-3-1-4-9-24,25-10-5-2-6-11-25)26-12-7-17-31(21-26)18-15-22-13-14-27-23(20-22)16-19-33-27/h1-6,8-11,13-14,20,26H,7,12,15-19,21H2,(H2,30,32)/t26-/m0/s1

InChIKey

LNGBIKCCEMPBEN-SANMLTNESA-N

Compound name

2-[(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-3-yl]-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]+	441.25365	207.7
[M+Na]+	463.23559	208.5
[M-H]-	439.23909	217.7
[M+NH4]+	458.28019	214.6
[M+K]+	479.20953	202.8
[M+H-H2O]+	423.24363	196.4
[M+HCOO]-	485.24457	220.1
[M+CH3COO]-	499.26022	213.8
[M+Na-2H]-	461.22104	207.1
[M]+	440.24582	201.4
[M]-	440.24692	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.25365

207.7

[M+Na]+

463.23559

208.5

[M-H]-

439.23909

217.7

[M+NH4]+

458.28019

214.6

[M+K]+

479.20953

202.8

[M+H-H2O]+

423.24363

196.4

[M+HCOO]-

485.24457

220.1

[M+CH3COO]-

499.26022

213.8

[M+Na-2H]-

461.22104

207.1

[M]+

440.24582

201.4

[M]-

440.24692

201.4

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

Uk-201844

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe