Schembl2444636 (C28H30N2O2)

Structural Information

Molecular Formula

SMILES

C1CN(C([C@@H]1CC(=O)N)(C2=CC=CC=C2)C3=CC=CC=C3)CCC4=C5C=COC=C5CC4

InChI

InChI=1S/C28H30N2O2/c29-27(31)19-25-14-17-30(16-13-21-11-12-22-20-32-18-15-26(21)22)28(25,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-10,15,18,20,25H,11-14,16-17,19H2,(H2,29,31)/t25-/m0/s1

InChIKey

JVRJPDGAVBOPKC-VWLOTQADSA-N

Compound name

2-[(3S)-1-[2-(6,7-dihydrocyclopenta[c]pyran-5-yl)ethyl]-2,2-diphenylpyrrolidin-3-yl]acetamide

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]+	427.238016	205.4
[M+Na]+	449.219958	209.3
[M-H]-	425.223464	217.1
[M+NH4]+	444.264563	217.3
[M+K]+	465.193898	203.5
[M+H-H2O]+	409.228000	195.2
[M+HCOO]-	471.228941	222.3
[M+CH3COO]-	485.244591	213.5
[M+Na-2H]-	447.205406	202.5
[M]+	426.23019142	202.5
[M]-	426.23128858	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.238016

205.4

[M+Na]+

449.219958

209.3

[M-H]-

425.223464

217.1

[M+NH4]+

444.264563

217.3

[M+K]+

465.193898

203.5

[M+H-H2O]+

409.228000

195.2

[M+HCOO]-

471.228941

222.3

[M+CH3COO]-

485.244591

213.5

[M+Na-2H]-

447.205406

202.5

[M]+

426.23019142

202.5

[M]-

426.23128858

202.5

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

Schembl2444636

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe