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 211.5
[M+Na]+ 439.30569 211.7
[M-H]- 415.30919 212.3
[M+NH4]+ 434.35029 224.5
[M+K]+ 455.27963 200.8
[M+H-H2O]+ 399.31373 205.7
[M+HCOO]- 461.31467 221.5
[M+CH3COO]- 475.33032 218.8
[M+Na-2H]- 437.29114 209.8
[M]+ 416.31592 210.4
[M]- 416.31702 210.4
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.