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]+ 319.21418 170.6
[M+Na]+ 341.19612 182.0
[M+NH4]+ 336.24072 182.0
[M+K]+ 357.17006 173.9
[M-H]- 317.19962 170.7
[M+Na-2H]- 339.18157 171.9
[M]+ 318.20635 172.7
[M]- 318.20745 172.7
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.