CID 5280202

Schembl2629048

Structural Information

Molecular Formula
C29H24N4O5
SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)C5=CC6=CC=CC=C6O5
InChI
InChI=1S/C29H24N4O5/c1-37-23-17-31-25(22-15-19-9-5-6-10-21(19)38-22)26-24(23)20(16-30-26)27(34)29(36)33-13-11-32(12-14-33)28(35)18-7-3-2-4-8-18/h2-10,15-17,30H,11-14H2,1H3
InChIKey
MDNBWLZTERNELH-UHFFFAOYSA-N
Compound name
1-[7-(1-benzofuran-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

508.17468 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.18196 217.5
[M+Na]+ 531.16390 223.4
[M-H]- 507.16740 227.2
[M+NH4]+ 526.20850 220.4
[M+K]+ 547.13784 218.4
[M+H-H2O]+ 491.17194 205.8
[M+HCOO]- 553.17288 228.8
[M+CH3COO]- 567.18853 223.9
[M+Na-2H]- 529.14935 214.1
[M]+ 508.17413 219.3
[M]- 508.17523 219.3
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.