Metabolite S-4'-hydroxybupropion sulfate

Name

S-4'-hydroxybupropion sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 335.8
Monoisotopic: 335.0594216

Chemical Formula

C₁₃H₁₈ClNO₅S

InChI Key

GNULCSIJLSXTDL-QMMMGPOBSA-N

InChI

InChI=1S/C13H18ClNO5S/c1-8(15-13(2,3)4)12(16)9-5-6-11(10(14)7-9)20-21(17,18)19/h5-8,15H,1-4H3,(H,17,18,19)/t8-/m0/s1

IUPAC Name

{4-[(2S)-2-(tert-butylamino)propanoyl]-2-chlorophenyl}oxidanesulfonic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01q9-0191000000-29d353f8cfbbae0369b5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0009000000-887db4ac3195773fffcb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03l0-4290000000-604aacbbfb80b2316e81
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-2059000000-a7fbf9234de437ad96d4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-8900000000-9c04169cedf9729d8ffc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9100000000-c7f476b420cc31f0ad59

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	175.78503	predicted	DeepCCS 1.0 (2019)
[M+H]+	178.26103	predicted	DeepCCS 1.0 (2019)
[M+Na]+	186.73354	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties