CID 71315712

N-desmethyl almotriptan

Structural Information

Molecular Formula

C₁₆H₂₃N₃O₂S

SMILES

CNCCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3

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

InChIKey

IREINZNGILEJRP-UHFFFAOYSA-N

Compound name

N-methyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 321.1511 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	322.158376	175.5
[M+Na]+	344.140318	183.3
[M-H]-	320.143824	179.6
[M+NH4]+	339.184923	191.6
[M+K]+	360.114258	177.9
[M+H-H2O]+	304.148360	168.8
[M+HCOO]-	366.149301	190.5
[M+CH3COO]-	380.164951	202.8
[M+Na-2H]-	342.125766	176.4
[M]+	321.15055142	177.3
[M]-	321.15164858	177.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.