CID 3057550

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

Structural Information

Molecular Formula
C26H42NO3
SMILES
CCCCCCCC[N+]1(C2CCC1CC(C2)OC(=O)C(CCO)C3=CC=CC=C3)C
InChI
InChI=1S/C26H42NO3/c1-3-4-5-6-7-11-17-27(2)22-14-15-23(27)20-24(19-22)30-26(29)25(16-18-28)21-12-9-8-10-13-21/h8-10,12-13,22-25,28H,3-7,11,14-20H2,1-2H3/q+1
InChIKey
ILLRMDSPDBVASP-UHFFFAOYSA-N
Compound name
(8-methyl-8-octyl-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

416.31647 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.32375 207.3
[M+Na]+ 439.30569 217.0
[M+NH4]+ 434.35029 216.1
[M+K]+ 455.27963 209.5
[M-H]- 415.30919 209.9
[M+Na-2H]- 437.29114 209.7
[M]+ 416.31592 209.6
[M]- 416.31702 209.6
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.