CID 506437

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

Structural Information

Molecular Formula
C25H24FN3O5
SMILES
CCOC(=O)CN1C=C(C2=C1C=CC=C2F)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C25H24FN3O5/c1-2-34-21(30)16-29-15-18(22-19(26)9-6-10-20(22)29)23(31)25(33)28-13-11-27(12-14-28)24(32)17-7-4-3-5-8-17/h3-10,15H,2,11-14,16H2,1H3
InChIKey
SSUJWCROLQBAQW-UHFFFAOYSA-N
Compound name
ethyl 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.17 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.17728 209.2
[M+Na]+ 488.15922 213.8
[M-H]- 464.16272 214.1
[M+NH4]+ 483.20382 214.8
[M+K]+ 504.13316 209.2
[M+H-H2O]+ 448.16726 196.9
[M+HCOO]- 510.16820 221.0
[M+CH3COO]- 524.18385 233.4
[M+Na-2H]- 486.14467 204.7
[M]+ 465.16945 209.6
[M]- 465.17055 209.6
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.