CID 6083360

101710-89-8

Structural Information

Molecular Formula
C22H29NO3
SMILES
C1CCC(C1)C(C2=CC=CC=C2)(C(=O)OC/C=C\3/CN4CCC3CC4)O
InChI
InChI=1S/C22H29NO3/c24-21(26-15-12-18-16-23-13-10-17(18)11-14-23)22(25,20-8-4-5-9-20)19-6-2-1-3-7-19/h1-3,6-7,12,17,20,25H,4-5,8-11,13-16H2/b18-12-
InChIKey
VTVBGPKUWNGRNV-PDGQHHTCSA-N
Compound name
[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)ethyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.21475 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.222026 182.8
[M+Na]+ 378.203968 181.4
[M-H]- 354.207474 180.9
[M+NH4]+ 373.248573 198.5
[M+K]+ 394.177908 176.8
[M+H-H2O]+ 338.212010 175.4
[M+HCOO]- 400.212951 186.7
[M+CH3COO]- 414.228601 188.2
[M+Na-2H]- 376.189416 186.9
[M]+ 355.21420142 179.5
[M]- 355.21529858 179.5
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.