Mirisetron (C24H31N3O2)

Structural Information

Molecular Formula

SMILES

CN1[C@@H]2CC[C@H]1CC(C2)NC(=O)C3=CN(C4=CC=CC=C4C3=O)C5CCCCC5

InChI

InChI=1S/C24H31N3O2/c1-26-18-11-12-19(26)14-16(13-18)25-24(29)21-15-27(17-7-3-2-4-8-17)22-10-6-5-9-20(22)23(21)28/h5-6,9-10,15-19H,2-4,7-8,11-14H2,1H3,(H,25,29)/t16?,18-,19+

InChIKey

RFXHBILZLMJCSN-JLYLLQBASA-N

Compound name

1-cyclohexyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-4-oxoquinoline-3-carboxamide

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]+	394.248916	195.4
[M+Na]+	416.230858	198.0
[M-H]-	392.234364	200.6
[M+NH4]+	411.275463	207.0
[M+K]+	432.204798	191.5
[M+H-H2O]+	376.238900	184.5
[M+HCOO]-	438.239841	205.2
[M+CH3COO]-	452.255491	201.8
[M+Na-2H]-	414.216306	193.2
[M]+	393.24109142	188.2
[M]-	393.24218858	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.248916

195.4

[M+Na]+

416.230858

198.0

[M-H]-

392.234364

200.6

[M+NH4]+

411.275463

207.0

[M+K]+

432.204798

191.5

[M+H-H2O]+

376.238900

184.5

[M+HCOO]-

438.239841

205.2

[M+CH3COO]-

452.255491

201.8

[M+Na-2H]-

414.216306

193.2

[M]+

393.24109142

188.2

[M]-

393.24218858

188.2

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

Mirisetron

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe