CID 3057319

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

Structural Information

Molecular Formula
C26H32NO3
SMILES
C1CC[N+]2(CC1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O
InChI
InChI=1S/C26H32NO3/c28-25(26(29,20-10-4-1-5-11-20)21-12-6-2-7-13-21)30-24-18-22-14-15-23(19-24)27(22)16-8-3-9-17-27/h1-2,4-7,10-13,22-24,29H,3,8-9,14-19H2/q+1
InChIKey
LMFIKEWWBUTILH-UHFFFAOYSA-N
Compound name
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azinan-1-ium]-3-yl 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.23822 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.24550 203.0
[M+Na]+ 429.22744 202.5
[M-H]- 405.23094 209.6
[M+NH4]+ 424.27204 214.8
[M+K]+ 445.20138 191.3
[M+H-H2O]+ 389.23548 194.8
[M+HCOO]- 451.23642 210.8
[M+CH3COO]- 465.25207 211.2
[M+Na-2H]- 427.21289 205.1
[M]+ 406.23767 192.8
[M]- 406.23877 192.8
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.