CID 425381

Nsc173694

Structural Information

Molecular Formula
C23H34N2O3
SMILES
CN(C)CC1C(C2CCN1CC2)OC(=O)C(C3CCCC3)(C4=CC=CC=C4)O
InChI
InChI=1S/C23H34N2O3/c1-24(2)16-20-21(17-12-14-25(20)15-13-17)28-22(26)23(27,19-10-6-7-11-19)18-8-4-3-5-9-18/h3-5,8-9,17,19-21,27H,6-7,10-16H2,1-2H3
InChIKey
PIJASLBJPRDNRA-UHFFFAOYSA-N
Compound name
[2-[(dimethylamino)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

386.25696 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.26424 190.3
[M+Na]+ 409.24618 187.9
[M-H]- 385.24968 189.6
[M+NH4]+ 404.29078 205.2
[M+K]+ 425.22012 185.4
[M+H-H2O]+ 369.25422 182.7
[M+HCOO]- 431.25516 195.0
[M+CH3COO]- 445.27081 195.4
[M+Na-2H]- 407.23163 193.5
[M]+ 386.25641 188.9
[M]- 386.25751 188.9
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.