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 187.0
[M+Na]+ 367.21178 187.0
[M-H]- 343.21528 190.8
[M+NH4]+ 362.25638 202.0
[M+K]+ 383.18572 177.1
[M+H-H2O]+ 327.21982 180.6
[M+HCOO]- 389.22076 196.0
[M+CH3COO]- 403.23641 200.6
[M+Na-2H]- 365.19723 187.5
[M]+ 344.22201 177.6
[M]- 344.22311 177.6
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.