Metabolite Sumatriptan Metabolite GR49336

Name

Sumatriptan Metabolite GR49336

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

9TH29SXE52

CAS number

Not Available

Weight

Average: 282.31
Monoisotopic: 282.067428113

Chemical Formula

C₁₂H₁₄N₂O₄S

InChI Key

HFYQCRQPYYPRAT-UHFFFAOYSA-N

InChI

InChI=1S/C12H14N2O4S/c1-13-19(17,18)7-8-2-3-11-10(4-8)9(6-14-11)5-12(15)16/h2-4,6,13-14H,5,7H2,1H3,(H,15,16)

IUPAC Name

2-{5-[(methylsulfamoyl)methyl]-1H-indol-3-yl}acetic acid

SMILES

CNS(=O)(=O)CC1=CC2=C(NC=C2CC(O)=O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f89-0090000000-8c39ddde3456095bcf5c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08fr-9050000000-b689107cdefa35f66be9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4r-3190000000-15a816cbc3434e61adf8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001u-0970000000-900b326ee419017619f0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-3930000000-055f71871a27b1580aa4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-003r-1920000000-2047c1625c232f4bd1b3

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	171.9424414	predicted	DarkChem Lite v0.1.0
[M-H]-	155.51958	predicted	DeepCCS 1.0 (2019)
[M+H]+	157.87756	predicted	DeepCCS 1.0 (2019)
[M+Na]+	163.97072	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties