CID 3057321

Spiro(8-azoniabicyclo(3.2.1)octane-8,1'-pyrrolidinium), 3-hydroxy-, chloride, mandelate

Structural Information

Molecular Formula
C19H26NO3
SMILES
C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)O
InChI
InChI=1S/C19H26NO3/c21-18(14-6-2-1-3-7-14)19(22)23-17-12-15-8-9-16(13-17)20(15)10-4-5-11-20/h1-3,6-7,15-18,21H,4-5,8-13H2/q+1
InChIKey
MWUJNCORYRFLON-UHFFFAOYSA-N
Compound name
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.19125 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.19853 179.3
[M+Na]+ 339.18047 181.1
[M-H]- 315.18397 184.3
[M+NH4]+ 334.22507 197.5
[M+K]+ 355.15441 171.7
[M+H-H2O]+ 299.18851 174.3
[M+HCOO]- 361.18945 191.4
[M+CH3COO]- 375.20510 194.3
[M+Na-2H]- 337.16592 179.2
[M]+ 316.19070 171.6
[M]- 316.19180 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.