CID 3059296

5-azoniaspiro(4.4)nonane, 2-((cyclohexylhydroxyphenylacetyl)oxy)-, bromide

Structural Information

Molecular Formula
C22H32NO3
SMILES
C1CCC(CC1)C(C2=CC=CC=C2)(C(=O)OC3CC[N+]4(C3)CCCC4)O
InChI
InChI=1S/C22H32NO3/c24-21(26-20-13-16-23(17-20)14-7-8-15-23)22(25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1,3-4,9-10,19-20,25H,2,5-8,11-17H2/q+1
InChIKey
AYGYJDXBBKZOJL-UHFFFAOYSA-N
Compound name
5-azoniaspiro[4.4]nonan-3-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

358.23822 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.24550 192.3
[M+Na]+ 381.22744 191.5
[M-H]- 357.23094 199.3
[M+NH4]+ 376.27204 206.9
[M+K]+ 397.20138 182.0
[M+H-H2O]+ 341.23548 186.4
[M+HCOO]- 403.23642 202.9
[M+CH3COO]- 417.25207 199.3
[M+Na-2H]- 379.21289 191.7
[M]+ 358.23767 180.9
[M]- 358.23877 180.9
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.