CID 5280254

Chembl2316008

Structural Information

Molecular Formula
C26H23N5O4
SMILES
COC1=CC=CC(=N1)C2=C3C(=NC=C2)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C26H23N5O4/c1-35-21-9-5-8-20(29-21)18-10-11-27-23-19(16-28-22(18)23)24(32)26(34)31-14-12-30(13-15-31)25(33)17-6-3-2-4-7-17/h2-11,16,28H,12-15H2,1H3
InChIKey
DVVHTTHAOYCVRL-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[7-(6-methoxypyridin-2-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

0
Patents

469.17502 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.18230 210.6
[M+Na]+ 492.16424 215.3
[M-H]- 468.16774 216.2
[M+NH4]+ 487.20884 212.0
[M+K]+ 508.13818 208.3
[M+H-H2O]+ 452.17228 196.9
[M+HCOO]- 514.17322 220.4
[M+CH3COO]- 528.18887 215.9
[M+Na-2H]- 490.14969 209.0
[M]+ 469.17447 208.5
[M]- 469.17557 208.5
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.