PubChemLite - Granisetron (C18H24N4O)

Structural Information

Molecular Formula

SMILES

CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C

InChI

InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+

InChIKey

MFWNKCLOYSRHCJ-AGUYFDCRSA-N

Compound name

1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-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]+	313.20228	175.3
[M+Na]+	335.18422	187.3
[M+NH4]+	330.22882	183.4
[M+K]+	351.15816	181.8
[M-H]-	311.18772	178.0
[M+Na-2H]-	333.16967	178.6
[M]+	312.19445	177.6
[M]-	312.19555	177.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

313.20228

175.3

[M+Na]+

335.18422

187.3

[M+NH4]+

330.22882

183.4

[M+K]+

351.15816

181.8

[M-H]-

311.18772

178.0

[M+Na-2H]-

333.16967

178.6

[M]+

312.19445

177.6

[M]-

312.19555

177.6

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

Granisetron

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe