CID 22873800

N-desmethyl eletriptan

Structural Information

Molecular Formula
C21H24N2O2S
SMILES
C1C[C@@H](NC1)CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H24N2O2S/c24-26(25,19-6-2-1-3-7-19)12-10-16-8-9-21-20(13-16)17(15-23-21)14-18-5-4-11-22-18/h1-3,6-9,13,15,18,22-23H,4-5,10-12,14H2/t18-/m1/s1
InChIKey
HHTDENYTSCXDFO-GOSISDBHSA-N
Compound name
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

9
Patents

368.15585 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.163126 188.4
[M+Na]+ 391.145068 195.9
[M-H]- 367.148574 194.3
[M+NH4]+ 386.189673 201.8
[M+K]+ 407.119008 188.3
[M+H-H2O]+ 351.153110 181.2
[M+HCOO]- 413.154051 200.9
[M+CH3COO]- 427.169701 197.5
[M+Na-2H]- 389.130516 187.7
[M]+ 368.15530142 188.3
[M]- 368.15639858 188.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe