CID 507898

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

Structural Information

Molecular Formula
C25H19FN4O6
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=C(C=NO5)C(=O)O
InChI
InChI=1S/C25H19FN4O6/c26-18-7-6-15(22-17(25(34)35)13-28-36-22)20-19(18)16(12-27-20)21(31)24(33)30-10-8-29(9-11-30)23(32)14-4-2-1-3-5-14/h1-7,12-13,27H,8-11H2,(H,34,35)
InChIKey
KVCHYUGZCVCOJA-UHFFFAOYSA-N
Compound name
5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.12888 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.13616 208.8
[M+Na]+ 513.11810 213.9
[M-H]- 489.12160 215.5
[M+NH4]+ 508.16270 210.9
[M+K]+ 529.09204 209.8
[M+H-H2O]+ 473.12614 197.9
[M+HCOO]- 535.12708 217.8
[M+CH3COO]- 549.14273 214.8
[M+Na-2H]- 511.10355 202.8
[M]+ 490.12833 207.4
[M]- 490.12943 207.4
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.