PubChemLite - Dolasetron (C19H20N2O3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2CC(C[C@H]3N2CC(=O)C1C3)OC(=O)C4=CNC5=CC=CC=C54

InChI

InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14?

InChIKey

UKTAZPQNNNJVKR-AKJUYKBHSA-N

Compound name

[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate

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]+	325.15468	167.0
[M+Na]+	347.13662	170.6
[M-H]-	323.14012	165.7
[M+NH4]+	342.18122	184.3
[M+K]+	363.11056	165.3
[M+H-H2O]+	307.14466	158.0
[M+HCOO]-	369.14560	172.8
[M+CH3COO]-	383.16125	174.5
[M+Na-2H]-	345.12207	172.5
[M]+	324.14685	166.5
[M]-	324.14795	166.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

325.15468

167.0

[M+Na]+

347.13662

170.6

[M-H]-

323.14012

165.7

[M+NH4]+

342.18122

184.3

[M+K]+

363.11056

165.3

[M+H-H2O]+

307.14466

158.0

[M+HCOO]-

369.14560

172.8

[M+CH3COO]-

383.16125

174.5

[M+Na-2H]-

345.12207

172.5

[M]+

324.14685

166.5

[M]-

324.14795

166.5

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

Dolasetron

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe