PubChemLite - Eletriptan n-oxide (C22H26N2O3S)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4)[O-]

InChI

InChI=1S/C22H26N2O3S/c1-24(25)12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-28(26,27)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-,24?/m1/s1

InChIKey

QXXCIRSBRHOOJE-PHSANKKPSA-N

Compound name

5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methyl-1-oxidopyrrolidin-1-ium-2-yl]methyl]-1H-indole

Related CIDs

2D Structure

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]+	399.17368	195.8
[M+Na]+	421.15562	203.0
[M-H]-	397.15912	202.0
[M+NH4]+	416.20022	209.6
[M+K]+	437.12956	191.2
[M+H-H2O]+	381.16366	193.0
[M+HCOO]-	443.16460	208.2
[M+CH3COO]-	457.18025	204.3
[M+Na-2H]-	419.14107	198.2
[M]+	398.16585	194.7
[M]-	398.16695	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.17368

195.8

[M+Na]+

421.15562

203.0

[M-H]-

397.15912

202.0

[M+NH4]+

416.20022

209.6

[M+K]+

437.12956

191.2

[M+H-H2O]+

381.16366

193.0

[M+HCOO]-

443.16460

208.2

[M+CH3COO]-

457.18025

204.3

[M+Na-2H]-

419.14107

198.2

[M]+

398.16585

194.7

[M]-

398.16695

194.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Eletriptan n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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