Metabolite N-Desmethylzolmitriptan

Name

N-Desmethylzolmitriptan

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

UP93V5RS6K

CAS number

Not Available

Weight

Average: 273.336
Monoisotopic: 273.147726864

Chemical Formula

C₁₅H₁₉N₃O₂

InChI Key

QGGCHSMZXKNGCK-LBPRGKRZSA-N

InChI

InChI=1S/C15H19N3O2/c1-16-5-4-11-8-17-14-3-2-10(7-13(11)14)6-12-9-20-15(19)18-12/h2-3,7-8,12,16-17H,4-6,9H2,1H3,(H,18,19)/t12-/m0/s1

IUPAC Name

(4S)-4-({3-[2-(methylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one

SMILES

[H]N1C([H])=C(C2=C([H])C(=C([H])C([H])=C12)C([H])([H])[C@]1([H])N([H])C(=O)OC1([H])[H])C([H])([H])C([H])([H])NC([H])([H])[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0090000000-2c0aeb47c643d10b744d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0290000000-1ba0de5dab4aa9f93da1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-1090000000-9b23b949fd722390cdec
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00bc-1190000000-a61396f5558ec0308c0c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pdm-0970000000-853ce0dc7ff350201491
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-7690000000-0be38afe5ca5f351e363

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	158.5489	predicted	DeepCCS 1.0 (2019)
[M+H]+	160.44432	predicted	DeepCCS 1.0 (2019)
[M+Na]+	166.44397	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties