CID 15958911

Schembl1763071

Structural Information

Molecular Formula
C23H19N5O4
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CN=C34)C5=NC=CO5
InChI
InChI=1S/C23H19N5O4/c29-20(17-14-26-18-16(6-7-24-19(17)18)21-25-8-13-32-21)23(31)28-11-9-27(10-12-28)22(30)15-4-2-1-3-5-15/h1-8,13-14,26H,9-12H2
InChIKey
AZECRFZJQUGVNH-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-oxazol-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

22
Patents

429.1437 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.15098 197.2
[M+Na]+ 452.13292 202.7
[M-H]- 428.13642 204.4
[M+NH4]+ 447.17752 201.0
[M+K]+ 468.10686 197.9
[M+H-H2O]+ 412.14096 185.5
[M+HCOO]- 474.14190 208.5
[M+CH3COO]- 488.15755 204.2
[M+Na-2H]- 450.11837 194.5
[M]+ 429.14315 195.6
[M]- 429.14425 195.6
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