CID 506420

Chembl493184

Structural Information

Molecular Formula
C25H27N3O3
SMILES
CCCCN1C=C(C2=CC=CC=C21)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C25H27N3O3/c1-2-3-13-28-18-21(20-11-7-8-12-22(20)28)23(29)25(31)27-16-14-26(15-17-27)24(30)19-9-5-4-6-10-19/h4-12,18H,2-3,13-17H2,1H3
InChIKey
PLPMBVMRDCFFRY-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(1-butylindol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

417.20523 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.21251 202.8
[M+Na]+ 440.19445 207.0
[M-H]- 416.19795 208.5
[M+NH4]+ 435.23905 210.5
[M+K]+ 456.16839 201.1
[M+H-H2O]+ 400.20249 191.0
[M+HCOO]- 462.20343 216.2
[M+CH3COO]- 476.21908 225.6
[M+Na-2H]- 438.17990 200.1
[M]+ 417.20468 202.2
[M]- 417.20578 202.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.