CID 15958907

1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1h-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

Structural Information

Molecular Formula
C22H19N7O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CN=C34)N5N=CC=N5
InChI
InChI=1S/C22H19N7O3/c30-20(16-14-24-19-17(6-7-23-18(16)19)29-25-8-9-26-29)22(32)28-12-10-27(11-13-28)21(31)15-4-2-1-3-5-15/h1-9,14,24H,10-13H2
InChIKey
MMGWFAKSILPXDJ-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-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

32
Patents

429.15494 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.16222 197.3
[M+Na]+ 452.14416 203.1
[M-H]- 428.14766 201.7
[M+NH4]+ 447.18876 199.7
[M+K]+ 468.11810 196.2
[M+H-H2O]+ 412.15220 184.3
[M+HCOO]- 474.15314 206.9
[M+CH3COO]- 488.16879 203.2
[M+Na-2H]- 450.12961 195.0
[M]+ 429.15439 194.5
[M]- 429.15549 194.5
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