CID 5280256

1-(4-benzoylpiperazin-1-yl)-2-[7-(thiophene-2-carbonyl)-1h-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

Structural Information

Molecular Formula
C25H20N4O4S
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CN=C34)C(=O)C5=CC=CS5
InChI
InChI=1S/C25H20N4O4S/c30-22(19-7-4-14-34-19)17-8-9-26-21-18(15-27-20(17)21)23(31)25(33)29-12-10-28(11-13-29)24(32)16-5-2-1-3-6-16/h1-9,14-15,27H,10-13H2
InChIKey
CSPNPDIWZNMPEF-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[7-(thiophene-2-carbonyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.1205 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.12778 208.4
[M+Na]+ 495.10972 213.6
[M-H]- 471.11322 216.4
[M+NH4]+ 490.15432 214.1
[M+K]+ 511.08366 207.9
[M+H-H2O]+ 455.11776 199.2
[M+HCOO]- 517.11870 216.5
[M+CH3COO]- 531.13435 214.9
[M+Na-2H]- 493.09517 202.8
[M]+ 472.11995 208.3
[M]- 472.12105 208.3
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.