Metabolite Sumatriptan Metabolite GR34633

Name

Sumatriptan Metabolite GR34633

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 281.37
Monoisotopic: 281.119798038

Chemical Formula

C₁₃H₁₉N₃O₂S

InChI Key

IZEQRYXPOFFPCG-UHFFFAOYSA-N

InChI

InChI=1S/C13H19N3O2S/c1-16(2)6-5-11-8-15-13-4-3-10(7-12(11)13)9-19(14,17)18/h3-4,7-8,15H,5-6,9H2,1-2H3,(H2,14,17,18)

IUPAC Name

{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methanesulfonamide

SMILES

CN(C)CCC1=CNC2=C1C=C(CS(N)(=O)=O)C=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-ebf24fb1befee03548d1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9030000000-9a0be0bda5a0d189c3a6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a5i-5690000000-b6d080c7edb26cc90c64
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0059-9050000000-40d0297d85c3689b2edf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-3900000000-070e555fe83134e09025
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-c7895a9f3df844ad49a1

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	163.39139	predicted	DeepCCS 1.0 (2019)
[M+H]+	165.74939	predicted	DeepCCS 1.0 (2019)
[M+Na]+	171.84254	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties