Metabolite Salbutamol 4-O-sulfate

Name

Salbutamol 4-O-sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

2CX9CN85QM

CAS number

Not Available

Weight

Average: 319.374
Monoisotopic: 319.108958099

Chemical Formula

C₁₃H₂₁NO₆S

InChI Key

FPMLHYFHLRTRMB-UHFFFAOYSA-N

InChI

InChI=1S/C13H21NO6S/c1-13(2,3)14-7-11(16)9-4-5-12(10(6-9)8-15)20-21(17,18)19/h4-6,11,14-16H,7-8H2,1-3H3,(H,17,18,19)

IUPAC Name

{4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl}oxidanesulfonic acid

SMILES

CC(C)(C)NCC(O)C1=CC=C(OS(O)(=O)=O)C(CO)=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001i-7091000000-872b003277c5e9da6fcd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-750a30c71937e38584f3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0009000000-bbae28141549cd97fd35
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-1190000000-ee081b47f251ade15d59
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-4097000000-f79ccad636d6f94c6a3c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-4950000000-0e96d3ed03b519218943
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9310000000-71cba40b34a5a9ab949f

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.3371811	predicted	DarkChem Lite v0.1.0
[M-H]-	178.16328	predicted	DeepCCS 1.0 (2019)
[M+H]+	187.9689811	predicted	DarkChem Lite v0.1.0
[M+H]+	180.5213	predicted	DeepCCS 1.0 (2019)
[M+Na]+	187.6194811	predicted	DarkChem Lite v0.1.0
[M+Na]+	186.61443	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties