CID 203743

3-hydroxyspiro(8-azoniabicyclo(3.2.1)octane-8,1'-piperidinium) chloride tropate

Structural Information

Molecular Formula
C21H30NO3
SMILES
C1CC[N+]2(CC1)C3CCC2CC(C3)OC(=O)C(CO)C4=CC=CC=C4
InChI
InChI=1S/C21H30NO3/c23-15-20(16-7-3-1-4-8-16)21(24)25-19-13-17-9-10-18(14-19)22(17)11-5-2-6-12-22/h1,3-4,7-8,17-20,23H,2,5-6,9-15H2/q+1
InChIKey
ZDALAMFEJLUZQL-UHFFFAOYSA-N
Compound name
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azinan-1-ium]-3-yl 3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.22256 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.22984 183.4
[M+Na]+ 367.21178 194.0
[M+NH4]+ 362.25638 194.1
[M+K]+ 383.18572 187.7
[M-H]- 343.21528 188.2
[M+Na-2H]- 365.19723 188.5
[M]+ 344.22201 186.5
[M]- 344.22311 186.5
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

No patent data available for this compound.