CID 3082532

Para-hydroxymethadone

Structural Information

Molecular Formula

C₂₁H₂₇NO₂

SMILES

CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=C(C=C2)O

InChI

InChI=1S/C21H27NO2/c1-5-20(24)21(15-16(2)22(3)4,17-9-7-6-8-10-17)18-11-13-19(23)14-12-18/h6-14,16,23H,5,15H2,1-4H3

InChIKey

MNOLUSMZZLSOKM-UHFFFAOYSA-N

Compound name

6-(dimethylamino)-4-(4-hydroxyphenyl)-4-phenylheptan-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 5
Patents: 325.2042 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]+	326.211476	180.6
[M+Na]+	348.193418	183.9
[M-H]-	324.196924	186.5
[M+NH4]+	343.238023	193.9
[M+K]+	364.167358	181.1
[M+H-H2O]+	308.201460	172.5
[M+HCOO]-	370.202401	199.7
[M+CH3COO]-	384.218051	215.2
[M+Na-2H]-	346.178866	181.9
[M]+	325.20365142	181.7
[M]-	325.20474858	181.7

Literature stripe

literature stripe

Patent stripe

patents stripe