CID 9972931

7-methoxy tropisetron

Structural Information

Molecular Formula
C18H22N2O3
SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=C3C=CC=C4OC
InChI
InChI=1S/C18H22N2O3/c1-20-11-6-7-12(20)9-13(8-11)23-18(21)15-10-19-17-14(15)4-3-5-16(17)22-2/h3-5,10-13,19H,6-9H2,1-2H3/t11-,12+,13?
InChIKey
GMKZFWHCKJSRHX-FUNVUKJBSA-N
Compound name
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 7-methoxy-1H-indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

314.16306 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.17034 174.2
[M+Na]+ 337.15228 181.5
[M-H]- 313.15578 177.6
[M+NH4]+ 332.19688 191.7
[M+K]+ 353.12622 177.0
[M+H-H2O]+ 297.16032 167.0
[M+HCOO]- 359.16126 189.4
[M+CH3COO]- 373.17691 184.4
[M+Na-2H]- 335.13773 174.0
[M]+ 314.16251 175.2
[M]- 314.16361 175.2
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

patents stripe