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

3
References

4
Patents

314.16306 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.170336 174.2
[M+Na]+ 337.152278 181.5
[M-H]- 313.155784 177.6
[M+NH4]+ 332.196883 191.7
[M+K]+ 353.126218 177.0
[M+H-H2O]+ 297.160320 167.0
[M+HCOO]- 359.161261 189.4
[M+CH3COO]- 373.176911 184.4
[M+Na-2H]- 335.137726 174.0
[M]+ 314.16251142 175.2
[M]- 314.16360858 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