CID 506471

Methyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-indole-1-carboxylate

Structural Information

Molecular Formula
C23H20FN3O5
SMILES
COC(=O)N1C=C(C2=C1C=CC=C2F)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H20FN3O5/c1-32-23(31)27-14-16(19-17(24)8-5-9-18(19)27)20(28)22(30)26-12-10-25(11-13-26)21(29)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3
InChIKey
ZVLPKGIOJIAQEM-UHFFFAOYSA-N
Compound name
methyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.1387 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.14598 200.6
[M+Na]+ 460.12792 206.3
[M-H]- 436.13142 206.1
[M+NH4]+ 455.17252 207.6
[M+K]+ 476.10186 202.1
[M+H-H2O]+ 420.13596 188.8
[M+HCOO]- 482.13690 213.2
[M+CH3COO]- 496.15255 227.1
[M+Na-2H]- 458.11337 197.2
[M]+ 437.13815 200.4
[M]- 437.13925 200.4
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.