CID 4440

Naratriptan

Structural Information

Molecular Formula

C₁₇H₂₅N₃O₂S

SMILES

CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3CCN(CC3)C

InChI

InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3

InChIKey

AMKVXSZCKVJAGH-UHFFFAOYSA-N

Compound name

N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 334
References: 14569
Patents: 335.16675 Da
Monoisotopic Mass: 2.0
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]+	336.17403	178.7
[M+Na]+	358.15597	185.9
[M-H]-	334.15947	182.2
[M+NH4]+	353.20057	192.4
[M+K]+	374.12991	179.7
[M+H-H2O]+	318.16401	171.3
[M+HCOO]-	380.16495	191.0
[M+CH3COO]-	394.18060	207.3
[M+Na-2H]-	356.14142	180.2
[M]+	335.16620	178.8
[M]-	335.16730	178.8

Literature stripe

literature stripe

Patent stripe

patents stripe