CID 425118

Nsc170550

Structural Information

Molecular Formula
C32H40N2O3
SMILES
C1CCC(C1)C(C2=CC=CC=C2)(C(=O)OC3C4CCN(C3CN5CCC(=CC5)C6=CC=CC=C6)CC4)O
InChI
InChI=1S/C32H40N2O3/c35-31(32(36,28-13-7-8-14-28)27-11-5-2-6-12-27)37-30-26-17-21-34(22-18-26)29(30)23-33-19-15-25(16-20-33)24-9-3-1-4-10-24/h1-6,9-12,15,26,28-30,36H,7-8,13-14,16-23H2
InChIKey
FGNVAZXHYDWOOW-UHFFFAOYSA-N
Compound name
[2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-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

500.3039 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.31118 211.0
[M+Na]+ 523.29312 206.1
[M-H]- 499.29662 212.6
[M+NH4]+ 518.33772 217.9
[M+K]+ 539.26706 200.4
[M+H-H2O]+ 483.30116 198.8
[M+HCOO]- 545.30210 209.4
[M+CH3COO]- 559.31775 212.5
[M+Na-2H]- 521.27857 211.1
[M]+ 500.30335 204.3
[M]- 500.30445 204.3
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.