CID 3062214

3-hydroxy-1-methyl-quinuclidinium iodide 2,2-diphenyl-3-hydroxypropionate (ester)

Structural Information

Molecular Formula
C23H28NO3
SMILES
C[N+]12CCC(CC1)C(C2)OC(=O)C(CO)(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C23H28NO3/c1-24-14-12-18(13-15-24)21(16-24)27-22(26)23(17-25,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,18,21,25H,12-17H2,1H3/q+1
InChIKey
UBGXOKALGSSNTP-UHFFFAOYSA-N
Compound name
(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 3-hydroxy-2,2-diphenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.2069 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.21418 188.4
[M+Na]+ 389.19612 188.9
[M-H]- 365.19962 187.6
[M+NH4]+ 384.24072 203.7
[M+K]+ 405.17006 178.9
[M+H-H2O]+ 349.20416 181.4
[M+HCOO]- 411.20510 193.2
[M+CH3COO]- 425.22075 209.6
[M+Na-2H]- 387.18157 199.7
[M]+ 366.20635 186.7
[M]- 366.20745 186.7
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.