CID 5284566

Granisetron (jan/usan/inn)

Structural Information

Molecular Formula
C18H24N4O
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

compound 2d structure
7
Annotation Hits

1549
References

39536
Patents

312.195 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.20228 175.3
[M+Na]+ 335.18422 181.7
[M-H]- 311.18772 177.7
[M+NH4]+ 330.22882 190.0
[M+K]+ 351.15816 176.2
[M+H-H2O]+ 295.19226 165.5
[M+HCOO]- 357.19320 188.9
[M+CH3COO]- 371.20885 184.3
[M+Na-2H]- 333.16967 177.7
[M]+ 312.19445 172.7
[M]- 312.19555 172.7
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.