CID 3057133

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

Structural Information

Molecular Formula
C20H28NO3
SMILES
C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(CO)C4=CC=CC=C4
InChI
InChI=1S/C20H28NO3/c22-14-19(15-6-2-1-3-7-15)20(23)24-18-12-16-8-9-17(13-18)21(16)10-4-5-11-21/h1-3,6-7,16-19,22H,4-5,8-14H2/q+1
InChIKey
BADYDKNSKGFYJC-UHFFFAOYSA-N
Compound name
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.2069 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.21418 183.8
[M+Na]+ 353.19612 185.2
[M-H]- 329.19962 188.6
[M+NH4]+ 348.24072 201.5
[M+K]+ 369.17006 175.6
[M+H-H2O]+ 313.20416 178.7
[M+HCOO]- 375.20510 195.6
[M+CH3COO]- 389.22075 197.3
[M+Na-2H]- 351.18157 183.2
[M]+ 330.20635 176.5
[M]- 330.20745 176.5
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.