CID 5280191

Schembl1763144

Structural Information

Molecular Formula
C25H22N4O5
SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)C5=COC=C5
InChI
InChI=1S/C25H22N4O5/c1-33-19-14-27-21(17-7-12-34-15-17)22-20(19)18(13-26-22)23(30)25(32)29-10-8-28(9-11-29)24(31)16-5-3-2-4-6-16/h2-7,12-15,26H,8-11H2,1H3
InChIKey
NTNNIRSNCOTQON-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[7-(furan-3-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

45
Patents

458.15903 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.16631 205.2
[M+Na]+ 481.14825 210.3
[M-H]- 457.15175 213.8
[M+NH4]+ 476.19285 209.3
[M+K]+ 497.12219 206.3
[M+H-H2O]+ 441.15629 194.1
[M+HCOO]- 503.15723 217.2
[M+CH3COO]- 517.17288 212.2
[M+Na-2H]- 479.13370 201.2
[M]+ 458.15848 205.5
[M]- 458.15958 205.5
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.