CID 120731

Tropacine

Structural Information

Molecular Formula
C22H25NO2
SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C22H25NO2/c1-23-18-12-13-19(23)15-20(14-18)25-22(24)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20?
InChIKey
IUTYUDPWXQZWTH-YOFSQIOKSA-N
Compound name
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

187
Patents

335.18854 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.19582 182.2
[M+Na]+ 358.17776 185.3
[M-H]- 334.18126 188.6
[M+NH4]+ 353.22236 196.8
[M+K]+ 374.15170 180.5
[M+H-H2O]+ 318.18580 172.8
[M+HCOO]- 380.18674 196.9
[M+CH3COO]- 394.20239 191.0
[M+Na-2H]- 356.16321 181.6
[M]+ 335.18799 179.0
[M]- 335.18909 179.0
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