Metabolite Orciprenaline-3-O-sulfate

Name

Orciprenaline-3-O-sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 291.321
Monoisotopic: 291.077657971

Chemical Formula

C₁₁H₁₇NO₆S

InChI Key

IJWHPUWEGCYHMQ-UHFFFAOYSA-N

InChI

InChI=1S/C11H17NO6S/c1-7(2)12-6-11(14)8-3-9(13)5-10(4-8)18-19(15,16)17/h3-5,7,11-14H,6H2,1-2H3,(H,15,16,17)

IUPAC Name

(3-hydroxy-5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}phenyl)oxidanesulfonic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00xr-9160000000-24a961fb08ab7bae552c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-99293f46fb81db9e8df6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-49578e5c7c1dbed039c2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001l-4950000000-4763cb442c1e96467f98
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4m-9070000000-4e50afb04380a2d08acf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9550000000-7c6a0881f89d28adfc7d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052f-9530000000-816c3023727740ea2d42

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	179.4883323	predicted	DarkChem Lite v0.1.0
[M-H]-	174.36145	predicted	DeepCCS 1.0 (2019)
[M+H]+	179.9266323	predicted	DarkChem Lite v0.1.0
[M+H]+	176.71947	predicted	DeepCCS 1.0 (2019)
[M+Na]+	179.7382323	predicted	DarkChem Lite v0.1.0
[M+Na]+	182.81285	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties