Metabolite N-acetyl desmethyl frovatriptan

Name

N-acetyl desmethyl frovatriptan

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

FN5D606P9U

CAS number

Not Available

Weight

Average: 273.3303
Monoisotopic: 273.147726867

Chemical Formula

C₁₅H₁₉N₃O₂

InChI Key

CQIAKQMSTPQBAU-UHFFFAOYSA-N

InChI

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

IUPAC Name

3-acetamido-2,3,4,4a,9,9a-hexahydro-1H-carbazole-6-carboxamide

SMILES

CC(=O)NC1CCC2NC3=CC=C(C=C3C2C1)C(N)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00du-2940000000-77da6966482cebbdb4e8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-9b6fcee8da363f8d6d79
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-77bd810933a7b31c6268
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ac0-9070000000-41f99e9b00b8ea317eb0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aor-0290000000-8029c40c448c738f1a4d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fdx-6890000000-2d185cbe37e0e0a92eb2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ba-0960000000-d5176f306828f9d57122

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	178.2959352	predicted	DarkChem Lite v0.1.0
[M-H]-	161.87285	predicted	DeepCCS 1.0 (2019)
[M+H]+	178.6196352	predicted	DarkChem Lite v0.1.0
[M+H]+	164.23085	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.7112352	predicted	DarkChem Lite v0.1.0
[M+Na]+	170.782	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties