CID 123606

Almotriptan

Structural Information

Molecular Formula

C₁₇H₂₅N₃O₂S

SMILES

CN(C)CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3

InChI

InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3

InChIKey

WKEMJKQOLOHJLZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 298
References: 11089
Patents: 335.16675 Da
Monoisotopic Mass: 1.6
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	180.5
[M+Na]+	358.15597	187.9
[M-H]-	334.15947	186.0
[M+NH4]+	353.20057	196.7
[M+K]+	374.12991	183.8
[M+H-H2O]+	318.16401	173.6
[M+HCOO]-	380.16495	195.7
[M+CH3COO]-	394.18060	208.9
[M+Na-2H]-	356.14142	180.3
[M]+	335.16620	183.9
[M]-	335.16730	183.9

Literature stripe

literature stripe

Patent stripe

patents stripe