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]+ 319.21418 179.5
[M+Na]+ 341.19612 183.0
[M-H]- 317.19962 181.8
[M+NH4]+ 336.24072 196.7
[M+K]+ 357.17006 173.6
[M+H-H2O]+ 301.20416 175.1
[M+HCOO]- 363.20510 192.1
[M+CH3COO]- 377.22075 198.2
[M+Na-2H]- 339.18157 181.5
[M]+ 318.20635 176.2
[M]- 318.20745 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.