CID 3057554

3-hydroxy-8-pentyl-1-alpha-h,5-alpha-h-tropanium 4-hydroxy-2-phenylbutanoate

Structural Information

Molecular Formula
C23H36NO3
SMILES
CCCCC[N+]1(C2CCC1CC(C2)OC(=O)C(CCO)C3=CC=CC=C3)C
InChI
InChI=1S/C23H36NO3/c1-3-4-8-14-24(2)19-11-12-20(24)17-21(16-19)27-23(26)22(13-15-25)18-9-6-5-7-10-18/h5-7,9-10,19-22,25H,3-4,8,11-17H2,1-2H3/q+1
InChIKey
RUZYCEQSSVUTEU-UHFFFAOYSA-N
Compound name
(8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.26953 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.27681 197.9
[M+Na]+ 397.25875 199.5
[M-H]- 373.26225 199.4
[M+NH4]+ 392.30335 212.7
[M+K]+ 413.23269 189.2
[M+H-H2O]+ 357.26679 192.7
[M+HCOO]- 419.26773 209.0
[M+CH3COO]- 433.28338 210.0
[M+Na-2H]- 395.24420 197.8
[M]+ 374.26898 195.8
[M]- 374.27008 195.8
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.