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
1
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]+ 326.17508 186.3
[M+Na]+ 348.15702 191.2
[M-H]- 324.16052 181.5
[M+NH4]+ 343.20162 200.3
[M+K]+ 364.13096 181.3
[M+H-H2O]+ 308.16506 174.6
[M+HCOO]- 370.16600 186.9
[M+CH3COO]- 384.18165 214.3
[M+Na-2H]- 346.14247 190.9
[M]+ 325.16725 180.4
[M]- 325.16835 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.