CID 506211

Chembl584728

Structural Information

Molecular Formula
C25H27N3O3
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)N2CCN(CC2)C(=O)C(=O)C3=CNC4=CC=CC=C43
InChI
InChI=1S/C25H27N3O3/c1-25(2,3)18-10-8-17(9-11-18)23(30)27-12-14-28(15-13-27)24(31)22(29)20-16-26-21-7-5-4-6-19(20)21/h4-11,16,26H,12-15H2,1-3H3
InChIKey
FUFLKUUJALDYJP-UHFFFAOYSA-N
Compound name
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.20523 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.21251 202.6
[M+Na]+ 440.19445 206.9
[M-H]- 416.19795 207.5
[M+NH4]+ 435.23905 209.9
[M+K]+ 456.16839 201.0
[M+H-H2O]+ 400.20249 192.2
[M+HCOO]- 462.20343 213.0
[M+CH3COO]- 476.21908 223.2
[M+Na-2H]- 438.17990 200.8
[M]+ 417.20468 199.9
[M]- 417.20578 199.9
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.