CID 506468

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

Structural Information

Molecular Formula
C28H22FN3O5
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CN(C4=C3C(=CC=C4)F)C(=O)OC5=CC=CC=C5
InChI
InChI=1S/C28H22FN3O5/c29-22-12-7-13-23-24(22)21(18-32(23)28(36)37-20-10-5-2-6-11-20)25(33)27(35)31-16-14-30(15-17-31)26(34)19-8-3-1-4-9-19/h1-13,18H,14-17H2
InChIKey
DWNFEQOHHSMLCI-UHFFFAOYSA-N
Compound name
phenyl 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

499.15436 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.16164 216.6
[M+Na]+ 522.14358 220.8
[M-H]- 498.14708 224.5
[M+NH4]+ 517.18818 219.9
[M+K]+ 538.11752 215.3
[M+H-H2O]+ 482.15162 202.9
[M+HCOO]- 544.15256 228.3
[M+CH3COO]- 558.16821 222.4
[M+Na-2H]- 520.12903 212.7
[M]+ 499.15381 215.0
[M]- 499.15491 215.0
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.