CID 657202

Octatropine

Structural Information

Molecular Formula
C17H32NO2
SMILES
CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C
InChI
InChI=1S/C17H32NO2/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4/h13-16H,5-12H2,1-4H3/q+1/t14-,15+,16?
InChIKey
XGGHHHBGPSNXFE-XYPWUTKMSA-N
Compound name
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-propylpentanoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

25
References

2801
Patents

282.24332 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.25060 172.5
[M+Na]+ 305.23254 176.4
[M-H]- 281.23604 172.8
[M+NH4]+ 300.27714 192.6
[M+K]+ 321.20648 168.4
[M+H-H2O]+ 265.24058 169.6
[M+HCOO]- 327.24152 185.7
[M+CH3COO]- 341.25717 197.2
[M+Na-2H]- 303.21799 173.9
[M]+ 282.24277 171.4
[M]- 282.24387 171.4
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