CID 68600

Tropanserin

Structural Information

Molecular Formula
C17H23NO2
SMILES
CC1=CC(=CC(=C1)C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)C
InChI
InChI=1S/C17H23NO2/c1-11-6-12(2)8-13(7-11)17(19)20-16-9-14-4-5-15(10-16)18(14)3/h6-8,14-16H,4-5,9-10H2,1-3H3/t14-,15+,16?
InChIKey
HDDNYFLPWFSBLN-XYPWUTKMSA-N
Compound name
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dimethylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

585
Patents

273.17288 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.18016 166.2
[M+Na]+ 296.16210 172.7
[M-H]- 272.16560 170.6
[M+NH4]+ 291.20670 184.9
[M+K]+ 312.13604 169.1
[M+H-H2O]+ 256.17014 159.2
[M+HCOO]- 318.17108 182.4
[M+CH3COO]- 332.18673 201.8
[M+Na-2H]- 294.14755 166.0
[M]+ 273.17233 165.6
[M]- 273.17343 165.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe