Metabolite N-desmethylalmotriptan

Name

N-desmethylalmotriptan

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

9LX8M2H6V5

CAS number

Not Available

Weight

Average: 321.438
Monoisotopic: 321.151097685

Chemical Formula

C₁₆H₂₃N₃O₂S

InChI Key

IREINZNGILEJRP-UHFFFAOYSA-N

InChI

InChI=1S/C16H23N3O2S/c1-17-7-6-14-11-18-16-5-4-13(10-15(14)16)12-22(20,21)19-8-2-3-9-19/h4-5,10-11,17-18H,2-3,6-9,12H2,1H3

IUPAC Name

methyl(2-{5-[(pyrrolidine-1-sulfonyl)methyl]-1H-indol-3-yl}ethyl)amine

SMILES

CNCCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-000f-9400000000-c69c07ff71a4e97ff921
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dl-0049000000-7f50b84387b631d20cf1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0902000000-c116cb899c279ac7e444
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-2591000000-3cd80ef6409bbf1ecf7c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-1219000000-9fe135872c2aad60bc78
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-9221000000-4794783c020f8875be4a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-2931000000-c3c828cc10dd18e6da01

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	180.4600588	predicted	DarkChem Lite v0.1.0
[M-H]-	182.8634588	predicted	DarkChem Lite v0.1.0
[M-H]-	173.88179	predicted	DeepCCS 1.0 (2019)
[M+H]+	181.0122588	predicted	DarkChem Lite v0.1.0
[M+H]+	183.6620588	predicted	DarkChem Lite v0.1.0
[M+H]+	176.23979	predicted	DeepCCS 1.0 (2019)
[M+Na]+	180.9545588	predicted	DarkChem Lite v0.1.0
[M+Na]+	183.1673588	predicted	DarkChem Lite v0.1.0
[M+Na]+	182.33296	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties