CID 15958910

Schembl1762977

Structural Information

Molecular Formula
C23H20N6O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CN=C34)N5C=CC=N5
InChI
InChI=1S/C23H20N6O3/c30-21(17-15-25-20-18(7-9-24-19(17)20)29-10-4-8-26-29)23(32)28-13-11-27(12-14-28)22(31)16-5-2-1-3-6-16/h1-10,15,25H,11-14H2
InChIKey
ALAIGYZVBQKMMK-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrazol-1-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

31
Patents

428.1597 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.16698 198.1
[M+Na]+ 451.14892 203.5
[M-H]- 427.15242 203.5
[M+NH4]+ 446.19352 201.9
[M+K]+ 467.12286 196.8
[M+H-H2O]+ 411.15696 185.4
[M+HCOO]- 473.15790 208.7
[M+CH3COO]- 487.17355 204.4
[M+Na-2H]- 449.13437 195.3
[M]+ 428.15915 195.1
[M]- 428.16025 195.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe