Metabolite 6-Hydroxymelatonin sulfate

Name

6-Hydroxymelatonin sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

XS8Z7GXT5E

CAS number

Not Available

Weight

Average: 328.341
Monoisotopic: 328.072906944

Chemical Formula

C₁₃H₁₆N₂O₆S

InChI Key

QQEILXDLZRLTME-UHFFFAOYSA-N

InChI

InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)

IUPAC Name

N-{2-[5-methoxy-6-(sulfooxy)-1H-indol-3-yl]ethyl}ethanimidic acid

SMILES

COC1=C(OS(O)(=O)=O)C=C2NC=C(CCN=C(C)O)C2=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0005-5292000000-f1ca77e6283e10248e70
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00b9-0089000000-d61b917015402d1c33c7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4r-3097000000-08e2f20974498524e1ee
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dl-0980000000-73dfdb1604fb53db19a2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-9000000000-b6566c0fd8bd0d3699bb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00du-0910000000-bd48a04320cd83197c77
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-c5298bf22e2f23a44751

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	190.5167095	predicted	DarkChem Lite v0.1.0
[M-H]-	187.8333095	predicted	DarkChem Lite v0.1.0
[M-H]-	172.35237	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.3453095	predicted	DarkChem Lite v0.1.0
[M+H]+	187.4073095	predicted	DarkChem Lite v0.1.0
[M+H]+	174.71037	predicted	DeepCCS 1.0 (2019)
[M+Na]+	190.7500095	predicted	DarkChem Lite v0.1.0
[M+Na]+	186.8003095	predicted	DarkChem Lite v0.1.0
[M+Na]+	181.59807	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties