CID 506442

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

Structural Information

Molecular Formula
C30H26FN3O5
SMILES
CCOC(=O)C1=CC=C(C=C1)N2C=C(C3=C2C=CC=C3F)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C30H26FN3O5/c1-2-39-30(38)21-11-13-22(14-12-21)34-19-23(26-24(31)9-6-10-25(26)34)27(35)29(37)33-17-15-32(16-18-33)28(36)20-7-4-3-5-8-20/h3-14,19H,2,15-18H2,1H3
InChIKey
LGDQXAPSTFJAKP-UHFFFAOYSA-N
Compound name
ethyl 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.18567 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.19295 225.4
[M+Na]+ 550.17489 229.4
[M-H]- 526.17839 233.3
[M+NH4]+ 545.21949 227.7
[M+K]+ 566.14883 223.7
[M+H-H2O]+ 510.18293 211.5
[M+HCOO]- 572.18387 236.3
[M+CH3COO]- 586.19952 230.6
[M+Na-2H]- 548.16034 219.8
[M]+ 527.18512 224.9
[M]- 527.18622 224.9
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.