CID 5495790

1-[4-(3,5-dibromobenzoyl)piperazin-1-yl]-2-(4-methoxy-1h-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C21H18Br2N4O4
SMILES
COC1=C2C(=CNC2=NC=C1)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC(=CC(=C4)Br)Br
InChI
InChI=1S/C21H18Br2N4O4/c1-31-16-2-3-24-19-17(16)15(11-25-19)18(28)21(30)27-6-4-26(5-7-27)20(29)12-8-13(22)10-14(23)9-12/h2-3,8-11H,4-7H2,1H3,(H,24,25)
InChIKey
MWATVGPBJCCCAA-UHFFFAOYSA-N
Compound name
1-[4-(3,5-dibromobenzoyl)piperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.9695 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.97678 190.5
[M+Na]+ 570.95872 197.9
[M-H]- 546.96222 197.6
[M+NH4]+ 566.00332 198.4
[M+K]+ 586.93266 183.9
[M+H-H2O]+ 530.96676 196.8
[M+HCOO]- 592.96770 197.8
[M+CH3COO]- 606.98335 199.4
[M+Na-2H]- 568.94417 190.9
[M]+ 547.96895 223.7
[M]- 547.97005 223.7
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.