CID 15958759

Schembl1763405

Structural Information

Molecular Formula
C29H30N8O4
SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)C5=CN=C(C=N5)N6CCNCC6
InChI
InChI=1S/C29H30N8O4/c1-41-22-17-34-25(21-16-32-23(18-31-21)35-9-7-30-8-10-35)26-24(22)20(15-33-26)27(38)29(40)37-13-11-36(12-14-37)28(39)19-5-3-2-4-6-19/h2-6,15-18,30,33H,7-14H2,1H3
InChIKey
MTKBHIQGTHSWGB-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

554.239 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.24628 227.2
[M+Na]+ 577.22822 228.8
[M-H]- 553.23172 230.1
[M+NH4]+ 572.27282 219.8
[M+K]+ 593.20216 219.8
[M+H-H2O]+ 537.23626 211.3
[M+HCOO]- 599.23720 227.3
[M+CH3COO]- 613.25285 227.9
[M+Na-2H]- 575.21367 223.0
[M]+ 554.23845 219.5
[M]- 554.23955 219.5
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

patents stripe