Metabolite R,R-threo-4'-hydroxy-hydrobupropion

Name

R,R-threo-4'-hydroxy-hydrobupropion

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 257.76
Monoisotopic: 257.1182566

Chemical Formula

C₁₃H₂₀ClNO₂

InChI Key

OVCZIEKVPBZCBH-PELKAZGASA-N

InChI

InChI=1S/C13H20ClNO2/c1-8(15-13(2,3)4)12(17)9-5-6-11(16)10(14)7-9/h5-8,12,15-17H,1-4H3/t8-,12+/m1/s1

IUPAC Name

4-[(1R,2R)-2-(tert-butylamino)-1-hydroxypropyl]-2-chlorophenol

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0790000000-fa6d08260e36243521d3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0190000000-70e065797297c40eb028
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-2920000000-174c3d688a1e9ff57cd4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a59-3490000000-66d565687fa87c6b40e5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9720000000-ce9a9b67582f6f8dd67f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9200000000-3a6b4f633206f93b312d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	167.74632	predicted	DeepCCS 1.0 (2019)
[M+H]+	170.10432	predicted	DeepCCS 1.0 (2019)
[M+Na]+	176.19748	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties