Eletriptan (C22H26N2O2S)

Structural Information

Molecular Formula

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

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]+	383.178776	193.9
[M+Na]+	405.160718	202.2
[M-H]-	381.164224	201.3
[M+NH4]+	400.205323	207.7
[M+K]+	421.134658	195.2
[M+H-H2O]+	365.168760	186.4
[M+HCOO]-	427.169701	207.4
[M+CH3COO]-	441.185351	203.5
[M+Na-2H]-	403.146166	192.2
[M]+	382.17095142	196.3
[M]-	382.17204858	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.178776

193.9

[M+Na]+

405.160718

202.2

[M-H]-

381.164224

201.3

[M+NH4]+

400.205323

207.7

[M+K]+

421.134658

195.2

[M+H-H2O]+

365.168760

186.4

[M+HCOO]-

427.169701

207.4

[M+CH3COO]-

441.185351

203.5

[M+Na-2H]-

403.146166

192.2

[M]+

382.17095142

196.3

[M]-

382.17204858

196.3

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

Eletriptan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe