CID 3057546

74051-32-4

Structural Information

Molecular Formula
C19H28NO3
SMILES
C[N+]1(C2CCC1CC(C2)OC(=O)C(CCO)C3=CC=CC=C3)C
InChI
InChI=1S/C19H28NO3/c1-20(2)15-8-9-16(20)13-17(12-15)23-19(22)18(10-11-21)14-6-4-3-5-7-14/h3-7,15-18,21H,8-13H2,1-2H3/q+1
InChIKey
JFRYYOBRGLLEAA-UHFFFAOYSA-N
Compound name
(8,8-dimethyl-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

318.2069 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.214176 179.5
[M+Na]+ 341.196118 183.0
[M-H]- 317.199624 181.8
[M+NH4]+ 336.240723 196.7
[M+K]+ 357.170058 173.6
[M+H-H2O]+ 301.204160 175.1
[M+HCOO]- 363.205101 192.1
[M+CH3COO]- 377.220751 198.2
[M+Na-2H]- 339.181566 181.5
[M]+ 318.20635142 176.2
[M]- 318.20744858 176.2
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.