CID 57483648

Dipyanone

Structural Information

Molecular Formula

C₂₃H₂₉NO

SMILES

CCC(=O)C(CC(C)N1CCCC1)(C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C23H29NO/c1-3-22(25)23(20-12-6-4-7-13-20,21-14-8-5-9-15-21)18-19(2)24-16-10-11-17-24/h4-9,12-15,19H,3,10-11,16-18H2,1-2H3

InChIKey

LJIUPFDRFKFNJE-UHFFFAOYSA-N

Compound name

4,4-diphenyl-6-pyrrolidin-1-ylheptan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 335.2249 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

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]+	336.232176	185.3
[M+Na]+	358.214118	187.0
[M-H]-	334.217624	191.9
[M+NH4]+	353.258723	198.0
[M+K]+	374.188058	182.3
[M+H-H2O]+	318.222160	175.8
[M+HCOO]-	380.223101	201.2
[M+CH3COO]-	394.238751	211.1
[M+Na-2H]-	356.199566	184.6
[M]+	335.22435142	182.1
[M]-	335.22544858	182.1

Literature stripe

literature stripe

Patent stripe

patents stripe