CID 58782

2-ethyl-3-quinuclidyl alpha-cyclopentyl-alpha-phenylglycolate

Structural Information

Molecular Formula
C22H31NO3
SMILES
CCC1C(C2CCN1CC2)OC(=O)C(C3CCCC3)(C4=CC=CC=C4)O
InChI
InChI=1S/C22H31NO3/c1-2-19-20(16-12-14-23(19)15-13-16)26-21(24)22(25,18-10-6-7-11-18)17-8-4-3-5-9-17/h3-5,8-9,16,18-20,25H,2,6-7,10-15H2,1H3
InChIKey
LQUMWUWRYAYFRB-UHFFFAOYSA-N
Compound name
(2-ethyl-1-azabicyclo[2.2.2]octan-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.2304 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.237676 184.9
[M+Na]+ 380.219618 184.0
[M-H]- 356.223124 183.4
[M+NH4]+ 375.264223 200.8
[M+K]+ 396.193558 180.0
[M+H-H2O]+ 340.227660 177.7
[M+HCOO]- 402.228601 188.5
[M+CH3COO]- 416.244251 190.5
[M+Na-2H]- 378.205066 188.3
[M]+ 357.22985142 182.7
[M]- 357.23094858 182.7
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.