CID 86287410

Granisetron

Structural Information

Molecular Formula
C18H24N4O
SMILES
[2H]C([2H])([2H])N1C2=CC=CC=C2C(=N1)C(=O)NC3C[C@H]4CCC[C@@H](C3)N4C
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+/i2D3
InChIKey
MFWNKCLOYSRHCJ-GHZBYRHTSA-N
Compound name
N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1-(trideuteriomethyl)indazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1554
References

39536
Patents

315.21384 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.22112 180.1
[M+Na]+ 338.20306 185.3
[M-H]- 314.20656 181.9
[M+NH4]+ 333.24766 194.1
[M+K]+ 354.17700 180.0
[M+H-H2O]+ 298.21110 169.7
[M+HCOO]- 360.21204 192.5
[M+CH3COO]- 374.22769 188.4
[M+Na-2H]- 336.18851 183.9
[M]+ 315.21329 177.6
[M]- 315.21439 177.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.