CID 506416

1-(4-benzoylpiperazin-1-yl)-2-(1-isopentylindol-3-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C26H29N3O3
SMILES
CC(C)CCN1C=C(C2=CC=CC=C21)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C26H29N3O3/c1-19(2)12-13-29-18-22(21-10-6-7-11-23(21)29)24(30)26(32)28-16-14-27(15-17-28)25(31)20-8-4-3-5-9-20/h3-11,18-19H,12-17H2,1-2H3
InChIKey
JHVWCTUVHUFFPH-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[1-(3-methylbutyl)indol-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.2209 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.22818 206.3
[M+Na]+ 454.21012 209.8
[M-H]- 430.21362 212.0
[M+NH4]+ 449.25472 213.4
[M+K]+ 470.18406 204.3
[M+H-H2O]+ 414.21816 194.7
[M+HCOO]- 476.21910 218.4
[M+CH3COO]- 490.23475 229.4
[M+Na-2H]- 452.19557 202.1
[M]+ 431.22035 205.5
[M]- 431.22145 205.5
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.