CID 11518629

Schembl8270513

Structural Information

Molecular Formula
C25H32N2O3
SMILES
CCCCC(=O)OC(C1CC2CCN1CC2C=C)C3=C4C=C(C=CC4=NC=C3)OC
InChI
InChI=1S/C25H32N2O3/c1-4-6-7-24(28)30-25(23-14-18-11-13-27(23)16-17(18)5-2)20-10-12-26-22-9-8-19(29-3)15-21(20)22/h5,8-10,12,15,17-18,23,25H,2,4,6-7,11,13-14,16H2,1,3H3
InChIKey
UUSDBHBEHDQENL-UHFFFAOYSA-N
Compound name
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

408.2413 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.248576 200.3
[M+Na]+ 431.230518 200.9
[M-H]- 407.234024 196.4
[M+NH4]+ 426.275123 212.6
[M+K]+ 447.204458 196.1
[M+H-H2O]+ 391.238560 189.7
[M+HCOO]- 453.239501 203.4
[M+CH3COO]- 467.255151 204.7
[M+Na-2H]- 429.215966 204.0
[M]+ 408.24075142 203.5
[M]- 408.24184858 203.5
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

patents stripe