CID 3057317

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

Structural Information

Molecular Formula
C25H30NO4
SMILES
C1CC2CC(CC1[N+]23CCOCC3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O
InChI
InChI=1S/C25H30NO4/c27-24(25(28,19-7-3-1-4-8-19)20-9-5-2-6-10-20)30-23-17-21-11-12-22(18-23)26(21)13-15-29-16-14-26/h1-10,21-23,28H,11-18H2/q+1
InChIKey
GPORJISOCYYLPS-UHFFFAOYSA-N
Compound name
spiro[1,4-oxazinan-4-ium-4,8'-8-azoniabicyclo[3.2.1]octane]-3'-yl 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.21747 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.22475 199.6
[M+Na]+ 431.20669 199.6
[M-H]- 407.21019 207.1
[M+NH4]+ 426.25129 210.0
[M+K]+ 447.18063 190.4
[M+H-H2O]+ 391.21473 191.8
[M+HCOO]- 453.21567 207.1
[M+CH3COO]- 467.23132 210.7
[M+Na-2H]- 429.19214 203.3
[M]+ 408.21692 191.2
[M]- 408.21802 191.2
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.