CID 547389

Alpha-dl-noracetylmethadol

Structural Information

Molecular Formula

C₂₂H₂₉NO₂

SMILES

CCC(C(CCN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C

InChI

InChI=1S/C22H29NO2/c1-5-21(25-18(2)24)22(16-17-23(3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,21H,5,16-17H2,1-4H3

InChIKey

YGUCXYYVJPJNSC-UHFFFAOYSA-N

Compound name

[6-(dimethylamino)-4,4-diphenylhexan-3-yl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 339.21982 Da
Monoisotopic Mass: 3.8
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]+	340.227096	186.1
[M+Na]+	362.209038	188.5
[M-H]-	338.212544	192.7
[M+NH4]+	357.253643	199.2
[M+K]+	378.182978	186.2
[M+H-H2O]+	322.217080	177.1
[M+HCOO]-	384.218021	206.3
[M+CH3COO]-	398.233671	218.8
[M+Na-2H]-	360.194486	187.8
[M]+	339.21927142	188.8
[M]-	339.22036858	188.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe