CID 5280253

Chembl2316006

Structural Information

Molecular Formula
C25H21N5O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CN=C34)C5=CC=CC=N5
InChI
InChI=1S/C25H21N5O3/c31-23(19-16-28-21-18(9-11-27-22(19)21)20-8-4-5-10-26-20)25(33)30-14-12-29(13-15-30)24(32)17-6-2-1-3-7-17/h1-11,16,28H,12-15H2
InChIKey
WXHSTEOWMXIVFQ-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(7-pyridin-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

439.16443 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.17171 203.4
[M+Na]+ 462.15365 208.0
[M-H]- 438.15715 208.8
[M+NH4]+ 457.19825 205.9
[M+K]+ 478.12759 200.3
[M+H-H2O]+ 422.16169 189.8
[M+HCOO]- 484.16263 213.5
[M+CH3COO]- 498.17828 209.0
[M+Na-2H]- 460.13910 202.9
[M]+ 439.16388 199.2
[M]- 439.16498 199.2
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.