CID 506436

Ethyl 6-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-indol-1-yl]hexanoate

Structural Information

Molecular Formula
C29H32FN3O5
SMILES
CCOC(=O)CCCCCN1C=C(C2=C1C=CC=C2F)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C29H32FN3O5/c1-2-38-25(34)14-7-4-8-15-33-20-22(26-23(30)12-9-13-24(26)33)27(35)29(37)32-18-16-31(17-19-32)28(36)21-10-5-3-6-11-21/h3,5-6,9-13,20H,2,4,7-8,14-19H2,1H3
InChIKey
PMSABGRXBGYISS-UHFFFAOYSA-N
Compound name
ethyl 6-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.2326 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.23988 226.6
[M+Na]+ 544.22182 229.3
[M-H]- 520.22532 230.7
[M+NH4]+ 539.26642 229.8
[M+K]+ 560.19576 223.9
[M+H-H2O]+ 504.22986 213.6
[M+HCOO]- 566.23080 237.0
[M+CH3COO]- 580.24645 244.6
[M+Na-2H]- 542.20727 220.1
[M]+ 521.23205 228.2
[M]- 521.23315 228.2
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.