Metabolite N-Monodesmethyl Rizatriptan

Name

N-Monodesmethyl Rizatriptan

Description

Not Available

Structure

Similar Structures

Synonyms

Desmethyl rizatriptan / N10-Monodesmethyl Rizatriptan

UNII

OMH84Z34GP

CAS number

144034-84-4

Weight

Average: 285.3443
Monoisotopic: 285.158960255

Chemical Formula

C₁₅H₁₉N₅O

InChI Key

YQPPJBHQJWSUTE-UHFFFAOYSA-N

InChI

InChI=1S/C15H19N5O/c1-19(2)4-3-11-7-17-14-6-15(21)12(5-13(11)14)8-20-10-16-9-18-20/h5-7,9-10,17,21H,3-4,8H2,1-2H3

IUPAC Name

3-[2-(dimethylamino)ethyl]-5-[(1H-1,2,4-triazol-1-yl)methyl]-1H-indol-6-ol

SMILES

CN(C)CCC1=CNC2=CC(O)=C(CN3C=NC=N3)C=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-9040000000-cc9d0c3990d85169fe8e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-1090000000-8161d12ea8f87f220fa4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-12cd0cae960c2817df85
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0abl-9170000000-30edc6d38baf1deab12e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0159-9060000000-0a81a8119bd143adba9f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-7930000000-7a12596f9f02bd9e6f8d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00y0-4960000000-86d6bd7629a1b5677ca9

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	177.9510196	predicted	DarkChem Lite v0.1.0
[M-H]-	168.63132	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.9887196	predicted	DarkChem Lite v0.1.0
[M+H]+	170.9893	predicted	DeepCCS 1.0 (2019)
[M+Na]+	178.0013196	predicted	DarkChem Lite v0.1.0
[M+Na]+	177.08246	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties