CID 506435

Ethyl 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-indol-1-yl]butanoate

Structural Information

Molecular Formula
C27H28FN3O5
SMILES
CCOC(=O)CCCN1C=C(C2=C1C=CC=C2F)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C27H28FN3O5/c1-2-36-23(32)12-7-13-31-18-20(24-21(28)10-6-11-22(24)31)25(33)27(35)30-16-14-29(15-17-30)26(34)19-8-4-3-5-9-19/h3-6,8-11,18H,2,7,12-17H2,1H3
InChIKey
GZIGMOOTLGCSIJ-UHFFFAOYSA-N
Compound name
ethyl 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.2013 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.20858 218.0
[M+Na]+ 516.19052 221.6
[M-H]- 492.19402 222.5
[M+NH4]+ 511.23512 222.4
[M+K]+ 532.16446 216.6
[M+H-H2O]+ 476.19856 205.3
[M+HCOO]- 538.19950 229.1
[M+CH3COO]- 552.21515 239.0
[M+Na-2H]- 514.17597 212.5
[M]+ 493.20075 218.9
[M]- 493.20185 218.9
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.