CID 3147399

102338-74-9

Structural Information

Molecular Formula
C19H28NO3
SMILES
CCC(CO)(C1=CC=CC=C1)C(=O)OC2C[N+]3(CCC2CC3)C
InChI
InChI=1S/C19H28NO3/c1-3-19(14-21,16-7-5-4-6-8-16)18(22)23-17-13-20(2)11-9-15(17)10-12-20/h4-8,15,17,21H,3,9-14H2,1-2H3/q+1
InChIKey
FQSXHTCAEAKDPA-UHFFFAOYSA-N
Compound name
(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-(hydroxymethyl)-2-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

318.2069 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.214176 178.6
[M+Na]+ 341.196118 179.9
[M-H]- 317.199624 174.9
[M+NH4]+ 336.240723 196.6
[M+K]+ 357.170058 171.0
[M+H-H2O]+ 301.204160 174.1
[M+HCOO]- 363.205101 183.4
[M+CH3COO]- 377.220751 201.6
[M+Na-2H]- 339.181566 189.8
[M]+ 318.20635142 178.3
[M]- 318.20744858 178.3
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.