CID 5280131

1-[(2r)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(4-chlorophenyl)-1h-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

Structural Information

Molecular Formula
C27H23ClN4O3
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CN=C3C4=CC=C(C=C4)Cl)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C27H23ClN4O3/c1-17-16-31(26(34)19-5-3-2-4-6-19)13-14-32(17)27(35)25(33)22-15-30-24-21(22)11-12-29-23(24)18-7-9-20(28)10-8-18/h2-12,15,17,30H,13-14,16H2,1H3/t17-/m1/s1
InChIKey
OQUWBMNPZIZUSD-QGZVFWFLSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(4-chlorophenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.14587 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.15315 215.1
[M+Na]+ 509.13509 221.3
[M-H]- 485.13859 221.9
[M+NH4]+ 504.17969 218.6
[M+K]+ 525.10903 212.8
[M+H-H2O]+ 469.14313 202.2
[M+HCOO]- 531.14407 221.3
[M+CH3COO]- 545.15972 220.8
[M+Na-2H]- 507.12054 211.5
[M]+ 486.14532 214.5
[M]- 486.14642 214.5
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

No patent data available for this compound.