Metabolite N-Acetyl-5-hydroxytryptamine sulfate

Name

N-Acetyl-5-hydroxytryptamine sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

6H27MNZ6FP

CAS number

Not Available

Weight

Average: 298.315
Monoisotopic: 298.062342258

Chemical Formula

C₁₂H₁₄N₂O₅S

InChI Key

UCAJZNVFRVLULS-UHFFFAOYSA-N

InChI

InChI=1S/C12H14N2O5S/c1-8(15)13-5-4-9-7-14-12-3-2-10(6-11(9)12)19-20(16,17)18/h2-3,6-7,14H,4-5H2,1H3,(H,13,15)(H,16,17,18)

IUPAC Name

[3-(2-acetamidoethyl)-1H-indol-5-yl]oxidanesulfonic acid

SMILES

CC(=O)NCCC1=CNC2=C1C=C(OS(O)(=O)=O)C=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-000x-8490000000-fb2a8d9838eba9e8f519
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-625fe75a35a0abd18611
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4j-9070000000-2edae54c201c63756f3d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ox-0790000000-bfac92a79a9fa88a712c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-9000000000-40034ab91dd039ae0572
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-9110000000-b35c863b987253ba2e8b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0910000000-e7f70580e73ec5849c0d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	176.5973343	predicted	DarkChem Lite v0.1.0
[M-H]-	174.2042343	predicted	DarkChem Lite v0.1.0
[M-H]-	161.54265	predicted	DeepCCS 1.0 (2019)
[M+H]+	176.4658343	predicted	DarkChem Lite v0.1.0
[M+H]+	174.3754343	predicted	DarkChem Lite v0.1.0
[M+H]+	163.90065	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.0018343	predicted	DarkChem Lite v0.1.0
[M+Na]+	174.3140343	predicted	DarkChem Lite v0.1.0
[M+Na]+	169.99379	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties