Metabolite Norepinephrine sulfate

Name

Norepinephrine sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 249.241
Monoisotopic: 249.030707779

Chemical Formula

C₈H₁₁NO₆S

InChI Key

CVJMZWLHUCMEKO-ZETCQYMHSA-N

InChI

InChI=1S/C8H11NO6S/c9-4-7(11)5-1-2-8(6(10)3-5)15-16(12,13)14/h1-3,7,10-11H,4,9H2,(H,12,13,14)/t7-/m0/s1

IUPAC Name

{4-[(1R)-2-amino-1-hydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001i-9530000000-f4795a8a0f21a0847244
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-fdabffa0a841370af828
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0290000000-e7be85e50cb66435afe3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0590000000-2866ee7a29a05b66a0ad
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00l2-2190000000-29dde693e650ecab8f25
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ea-3900000000-083ce52bb007abb6d7c3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-9010000000-4f9ae6d63cf6d24b0d89

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	163.3659348	predicted	DarkChem Lite v0.1.0
[M-H]-	157.34685	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.4078348	predicted	DarkChem Lite v0.1.0
[M+H]+	159.70485	predicted	DeepCCS 1.0 (2019)
[M+Na]+	163.5371348	predicted	DarkChem Lite v0.1.0
[M+Na]+	165.798	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties