CID 10089

Phenadoxone

Structural Information

Molecular Formula

C₂₃H₂₉NO₂

SMILES

CCC(=O)C(CC(C)N1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C23H29NO2/c1-3-22(25)23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)18-19(2)24-14-16-26-17-15-24/h4-13,19H,3,14-18H2,1-2H3

InChIKey

LOXCOAXRHYDLOW-UHFFFAOYSA-N

Compound name

6-morpholin-4-yl-4,4-diphenylheptan-3-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 8915
Patents: 351.21982 Da
Monoisotopic Mass: 3.6
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]+	352.227096	187.5
[M+Na]+	374.209038	188.4
[M-H]-	350.212544	194.1
[M+NH4]+	369.253643	196.2
[M+K]+	390.182978	185.3
[M+H-H2O]+	334.217080	177.1
[M+HCOO]-	396.218021	200.5
[M+CH3COO]-	410.233671	213.8
[M+Na-2H]-	372.194486	189.4
[M]+	351.21927142	184.0
[M]-	351.22036858	184.0

Literature stripe

literature stripe

Patent stripe

patents stripe