Metabolite ascorbic acid-2-sulfate

Name

ascorbic acid-2-sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 256.187
Monoisotopic: 255.988902544

Chemical Formula

C₆H₈O₉S

InChI Key

XDBMXUKHMOFBPJ-VVJJHMBFSA-N

InChI

InChI=1S/C6H8O9S/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H,11,12,13)/t2-,4-/m1/s1

IUPAC Name

[(5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]oxidanesulfonic acid

SMILES

OC[C@@H](O)[C@H]1OC(=O)C(OS(O)(=O)=O)=C1O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-06ui-9330000000-6edea7dfedb1372df5ef
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-059i-0190000000-e43c60c24ef5d3f04f4f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01bl-3910000000-dc5bde41ac894065e451
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0920000000-f6cf6ff3433ce92e1dee
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1920000000-448967737857cba46940
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0079-9600000000-7d8b8bd399628db29fe2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9300000000-d5e41c43c8a207cd48db

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	153.2788373	predicted	DarkChem Lite v0.1.0
[M-H]-	148.10991	predicted	DeepCCS 1.0 (2019)
[M+H]+	153.9349373	predicted	DarkChem Lite v0.1.0
[M+H]+	150.46791	predicted	DeepCCS 1.0 (2019)
[M+Na]+	153.7852373	predicted	DarkChem Lite v0.1.0
[M+Na]+	157.07849	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties