CID 207077

3-quinuclidinyl alpha-phenylcyclohexaneglycolate

Structural Information

Molecular Formula
C21H29NO3
SMILES
C1CCC(CC1)C(C2=CC=CC=C2)(C(=O)OC3CN4CCC3CC4)O
InChI
InChI=1S/C21H29NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1,3-4,7-8,16,18-19,24H,2,5-6,9-15H2
InChIKey
SWZDDEVSNRTITP-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

343.21475 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.22203 177.9
[M+Na]+ 366.20397 175.5
[M-H]- 342.20747 175.5
[M+NH4]+ 361.24857 191.9
[M+K]+ 382.17791 171.9
[M+H-H2O]+ 326.21201 169.2
[M+HCOO]- 388.21295 179.6
[M+CH3COO]- 402.22860 182.7
[M+Na-2H]- 364.18942 184.5
[M]+ 343.21420 172.7
[M]- 343.21530 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

literature stripe

Patent stripe

patents stripe