CID 15958784

Schembl2629091

Structural Information

Molecular Formula
C24H20FN7O4
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C5=NNC(=C5)C(=O)N)F
InChI
InChI=1S/C24H20FN7O4/c25-15-12-28-19(16-10-17(22(26)34)30-29-16)20-18(15)14(11-27-20)21(33)24(36)32-8-6-31(7-9-32)23(35)13-4-2-1-3-5-13/h1-5,10-12,27H,6-9H2,(H2,26,34)(H,29,30)
InChIKey
BNKPJGOAZBZTJQ-UHFFFAOYSA-N
Compound name
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

489.15607 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.16335 208.3
[M+Na]+ 512.14529 213.2
[M-H]- 488.14879 211.9
[M+NH4]+ 507.18989 208.8
[M+K]+ 528.11923 206.2
[M+H-H2O]+ 472.15333 196.2
[M+HCOO]- 534.15427 216.1
[M+CH3COO]- 548.16992 212.9
[M+Na-2H]- 510.13074 202.8
[M]+ 489.15552 203.0
[M]- 489.15662 203.0
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