CID 3057556

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

Structural Information

Molecular Formula
C21H32NO3
SMILES
CCC[N+]1(C2CCC1CC(C2)OC(=O)C(CCO)C3=CC=CC=C3)C
InChI
InChI=1S/C21H32NO3/c1-3-12-22(2)17-9-10-18(22)15-19(14-17)25-21(24)20(11-13-23)16-7-5-4-6-8-16/h4-8,17-20,23H,3,9-15H2,1-2H3/q+1
InChIKey
XDEHOAZBKGKHOJ-UHFFFAOYSA-N
Compound name
(8-methyl-8-propyl-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

346.23822 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.24550 188.7
[M+Na]+ 369.22744 191.3
[M-H]- 345.23094 190.7
[M+NH4]+ 364.27204 204.7
[M+K]+ 385.20138 181.5
[M+H-H2O]+ 329.23548 183.9
[M+HCOO]- 391.23642 200.6
[M+CH3COO]- 405.25207 204.1
[M+Na-2H]- 367.21289 189.7
[M]+ 346.23767 186.0
[M]- 346.23877 186.0
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.