CID 6435521

Alpha-isopropylmandelic acid 2-(3-quinuclidinylene)ethyl ester

Structural Information

Molecular Formula
C20H27NO3
SMILES
CC(C)C(C1=CC=CC=C1)(C(=O)OC/C=C\2/CN3CCC2CC3)O
InChI
InChI=1S/C20H27NO3/c1-15(2)20(23,18-6-4-3-5-7-18)19(22)24-13-10-17-14-21-11-8-16(17)9-12-21/h3-7,10,15-16,23H,8-9,11-14H2,1-2H3/b17-10-
InChIKey
SIFVEGNIPNJYIA-YVLHZVERSA-N
Compound name
[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)ethyl] 2-hydroxy-3-methyl-2-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1991 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.20638 181.4
[M+Na]+ 352.18832 181.5
[M-H]- 328.19182 177.0
[M+NH4]+ 347.23292 196.9
[M+K]+ 368.16226 178.0
[M+H-H2O]+ 312.19636 174.6
[M+HCOO]- 374.19730 185.6
[M+CH3COO]- 388.21295 211.4
[M+Na-2H]- 350.17377 187.9
[M]+ 329.19855 181.5
[M]- 329.19965 181.5
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.