CID 507896

5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1h-indol-7-yl]-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C25H20FN5O5
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=C(C=NN5)C(=O)O
InChI
InChI=1S/C25H20FN5O5/c26-18-7-6-15(20-17(25(35)36)13-28-29-20)21-19(18)16(12-27-21)22(32)24(34)31-10-8-30(9-11-31)23(33)14-4-2-1-3-5-14/h1-7,12-13,27H,8-11H2,(H,28,29)(H,35,36)
InChIKey
XHAXMXBOXKFFGU-UHFFFAOYSA-N
Compound name
5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.14484 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.15212 208.8
[M+Na]+ 512.13406 213.4
[M-H]- 488.13756 212.5
[M+NH4]+ 507.17866 210.3
[M+K]+ 528.10800 206.8
[M+H-H2O]+ 472.14210 197.4
[M+HCOO]- 534.14304 215.8
[M+CH3COO]- 548.15869 213.6
[M+Na-2H]- 510.11951 202.4
[M]+ 489.14429 204.3
[M]- 489.14539 204.3
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.