CID 3057145

3-hydroxyspiro(8-azoniabicyclo(3.2.1)octane-8,1'-morpholinium) chloride mandelate

Structural Information

Molecular Formula
C19H26NO4
SMILES
C1CC2CC(CC1[N+]23CCOCC3)OC(=O)C(C4=CC=CC=C4)O
InChI
InChI=1S/C19H26NO4/c21-18(14-4-2-1-3-5-14)19(22)24-17-12-15-6-7-16(13-17)20(15)8-10-23-11-9-20/h1-5,15-18,21H,6-13H2/q+1
InChIKey
YBTJAPRQZNWRGE-UHFFFAOYSA-N
Compound name
spiro[1,4-oxazinan-4-ium-4,8'-8-azoniabicyclo[3.2.1]octane]-3'-yl 2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.1862 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.19348 179.5
[M+Na]+ 355.17542 180.4
[M-H]- 331.17892 184.4
[M+NH4]+ 350.22002 193.7
[M+K]+ 371.14936 172.6
[M+H-H2O]+ 315.18346 173.6
[M+HCOO]- 377.18440 188.5
[M+CH3COO]- 391.20005 197.0
[M+Na-2H]- 353.16087 182.1
[M]+ 332.18565 171.6
[M]- 332.18675 171.6
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.