CID 58817

Mandelic acid, alpha-(3-methylbut-1-yn-3-enyl)-, 3-quinuclidinyl ester

Structural Information

Molecular Formula
C20H23NO3
SMILES
CC(=C)C#CC(C1=CC=CC=C1)(C(=O)OC2CN3CCC2CC3)O
InChI
InChI=1S/C20H23NO3/c1-15(2)8-11-20(23,17-6-4-3-5-7-17)19(22)24-18-14-21-12-9-16(18)10-13-21/h3-7,16,18,23H,1,9-10,12-14H2,2H3
InChIKey
GBTXSVZHHMYRNF-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-5-methyl-2-phenylhex-5-en-3-ynoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

325.1678 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.175076 186.3
[M+Na]+ 348.157018 191.2
[M-H]- 324.160524 181.5
[M+NH4]+ 343.201623 200.3
[M+K]+ 364.130958 181.3
[M+H-H2O]+ 308.165060 174.6
[M+HCOO]- 370.166001 186.9
[M+CH3COO]- 384.181651 214.3
[M+Na-2H]- 346.142466 190.9
[M]+ 325.16725142 180.4
[M]- 325.16834858 180.4
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.