CID 77993

Eletriptan

Structural Information

Molecular Formula
C22H26N2O2S
SMILES
CN1CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1
InChIKey
PWVXXGRKLHYWKM-LJQANCHMSA-N
Compound name
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

300
References

9671
Patents

382.1715 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.17878 191.2
[M+Na]+ 405.16072 203.8
[M+NH4]+ 400.20532 198.7
[M+K]+ 421.13466 197.7
[M-H]- 381.16422 195.2
[M+Na-2H]- 403.14617 197.9
[M]+ 382.17095 194.6
[M]- 382.17205 194.6
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

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