CID 15958924

Chembl2332325

Structural Information

Molecular Formula
C21H18FN5O4
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C(=O)N)F
InChI
InChI=1S/C21H18FN5O4/c22-14-11-25-17(19(23)29)16-15(14)13(10-24-16)18(28)21(31)27-8-6-26(7-9-27)20(30)12-4-2-1-3-5-12/h1-5,10-11,24H,6-9H2,(H2,23,29)
InChIKey
VDVPQTWGHMJNSR-UHFFFAOYSA-N
Compound name
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.13428 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.14156 196.2
[M+Na]+ 446.12350 201.5
[M-H]- 422.12700 198.9
[M+NH4]+ 441.16810 201.0
[M+K]+ 462.09744 195.7
[M+H-H2O]+ 406.13154 184.4
[M+HCOO]- 468.13248 207.0
[M+CH3COO]- 482.14813 226.0
[M+Na-2H]- 444.10895 193.4
[M]+ 423.13373 191.4
[M]- 423.13483 191.4
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

No patent data available for this compound.