CID 506472

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

Structural Information

Molecular Formula
C24H22FN3O5
SMILES
CCOC(=O)N1C=C(C2=C1C=CC=C2F)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C24H22FN3O5/c1-2-33-24(32)28-15-17(20-18(25)9-6-10-19(20)28)21(29)23(31)27-13-11-26(12-14-27)22(30)16-7-4-3-5-8-16/h3-10,15H,2,11-14H2,1H3
InChIKey
CSZXJWSHNOWNLD-UHFFFAOYSA-N
Compound name
ethyl 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

451.15436 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.16164 205.1
[M+Na]+ 474.14358 210.3
[M-H]- 450.14708 210.3
[M+NH4]+ 469.18818 211.4
[M+K]+ 490.11752 205.8
[M+H-H2O]+ 434.15162 193.1
[M+HCOO]- 496.15256 217.3
[M+CH3COO]- 510.16821 229.9
[M+Na-2H]- 472.12903 201.1
[M]+ 451.15381 205.1
[M]- 451.15491 205.1
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.