Metabolite R,R-Hydroxybupropion

Name

R,R-Hydroxybupropion

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 255.74
Monoisotopic: 255.1026065

Chemical Formula

C₁₃H₁₈ClNO₂

InChI Key

RCOBKSKAZMVBHT-RNCFNFMXSA-N

InChI

InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m1/s1

IUPAC Name

(2R,3R)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-ol

SMILES

C[C@H]1NC(C)(C)CO[C@]1(O)C1=CC=CC(Cl)=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-56c196bcf50e57eccf1b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0390000000-779bd8cf0bce773fbd64
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-d0d25741977329bf5bbe
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001l-9820000000-78aec48500c203972bd0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ca-9620000000-bf99ef936348718f5929
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9410000000-487028f856cb6ce2c74a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	161.2433	predicted	DeepCCS 1.0 (2019)
[M+H]+	163.63887	predicted	DeepCCS 1.0 (2019)
[M+Na]+	169.6174	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties