CID 3057535

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

Structural Information

Molecular Formula
C22H34NO3
SMILES
CCCC[N+]1(C2CCC1CC(C2)OC(=O)C(CCO)C3=CC=CC=C3)C
InChI
InChI=1S/C22H34NO3/c1-3-4-13-23(2)18-10-11-19(23)16-20(15-18)26-22(25)21(12-14-24)17-8-6-5-7-9-17/h5-9,18-21,24H,3-4,10-16H2,1-2H3/q+1
InChIKey
OYWWJOBZUJGLKF-UHFFFAOYSA-N
Compound name
(8-butyl-8-methyl-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

360.25388 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.26116 193.3
[M+Na]+ 383.24310 195.4
[M-H]- 359.24660 195.0
[M+NH4]+ 378.28770 208.7
[M+K]+ 399.21704 185.4
[M+H-H2O]+ 343.25114 188.3
[M+HCOO]- 405.25208 204.8
[M+CH3COO]- 419.26773 207.1
[M+Na-2H]- 381.22855 193.8
[M]+ 360.25333 191.0
[M]- 360.25443 191.0
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.