CID 483346

Allyl-{1-[3-(2-ethyl-3-oxo-2,3-dihydro-1h-isoindol-1-yl)-3-phenyl-butyl]-piperidin-4-yl}-carbamic acid benzyl ester

Structural Information

Molecular Formula
C36H43N3O3
SMILES
CCN1C(C2=CC=CC=C2C1=O)C(C)(CCN3CCC(CC3)N(CC=C)C(=O)OCC4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C36H43N3O3/c1-4-23-39(35(41)42-27-28-14-8-6-9-15-28)30-20-24-37(25-21-30)26-22-36(3,29-16-10-7-11-17-29)33-31-18-12-13-19-32(31)34(40)38(33)5-2/h4,6-19,30,33H,1,5,20-27H2,2-3H3
InChIKey
FDBFMWZILJGDIM-UHFFFAOYSA-N
Compound name
benzyl N-[1-[3-(2-ethyl-3-oxo-1H-isoindol-1-yl)-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

565.33044 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.33772 244.0
[M+Na]+ 588.31966 243.1
[M-H]- 564.32316 253.2
[M+NH4]+ 583.36426 246.5
[M+K]+ 604.29360 236.5
[M+H-H2O]+ 548.32770 230.2
[M+HCOO]- 610.32864 254.8
[M+CH3COO]- 624.34429 259.2
[M+Na-2H]- 586.30511 238.6
[M]+ 565.32989 242.2
[M]- 565.33099 242.2
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.