Granisetron (jan/usan/inn) (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]+	313.202276	175.3
[M+Na]+	335.184218	181.7
[M-H]-	311.187724	177.7
[M+NH4]+	330.228823	190.0
[M+K]+	351.158158	176.2
[M+H-H2O]+	295.192260	165.5
[M+HCOO]-	357.193201	188.9
[M+CH3COO]-	371.208851	184.3
[M+Na-2H]-	333.169666	177.7
[M]+	312.19445142	172.7
[M]-	312.19554858	172.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

313.202276

175.3

[M+Na]+

335.184218

181.7

[M-H]-

311.187724

177.7

[M+NH4]+

330.228823

190.0

[M+K]+

351.158158

176.2

[M+H-H2O]+

295.192260

165.5

[M+HCOO]-

357.193201

188.9

[M+CH3COO]-

371.208851

184.3

[M+Na-2H]-

333.169666

177.7

[M]+

312.19445142

172.7

[M]-

312.19554858

172.7

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

Granisetron (jan/usan/inn)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe