CID 506469

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

Structural Information

Molecular Formula
C29H24FN3O5
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CN(C4=C3C(=CC=C4)F)C(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C29H24FN3O5/c30-23-12-7-13-24-25(23)22(18-33(24)29(37)38-19-20-8-3-1-4-9-20)26(34)28(36)32-16-14-31(15-17-32)27(35)21-10-5-2-6-11-21/h1-13,18H,14-17,19H2
InChIKey
LRNYCRTVJBTDSW-UHFFFAOYSA-N
Compound name
benzyl 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

513.17 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.17728 220.9
[M+Na]+ 536.15922 224.5
[M-H]- 512.16272 228.6
[M+NH4]+ 531.20382 223.6
[M+K]+ 552.13316 218.9
[M+H-H2O]+ 496.16726 207.0
[M+HCOO]- 558.16820 232.2
[M+CH3COO]- 572.18385 226.2
[M+Na-2H]- 534.14467 216.5
[M]+ 513.16945 219.5
[M]- 513.17055 219.5
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.