CID 5280264

1-[(2r)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(3-isoquinolyl)ethane-1,2-dione

Structural Information

Molecular Formula
C23H21N3O3
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CC3=CC=CC=C3C=N2)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H21N3O3/c1-16-15-25(22(28)17-7-3-2-4-8-17)11-12-26(16)23(29)21(27)20-13-18-9-5-6-10-19(18)14-24-20/h2-10,13-14,16H,11-12,15H2,1H3/t16-/m1/s1
InChIKey
HFGJJIUJUXKWRG-MRXNPFEDSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-isoquinolin-3-ylethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.1583 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.16558 193.4
[M+Na]+ 410.14752 197.7
[M-H]- 386.15102 198.6
[M+NH4]+ 405.19212 200.1
[M+K]+ 426.12146 192.0
[M+H-H2O]+ 370.15556 180.9
[M+HCOO]- 432.15650 205.1
[M+CH3COO]- 446.17215 200.4
[M+Na-2H]- 408.13297 193.9
[M]+ 387.15775 189.7
[M]- 387.15885 189.7
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.