CID 506417

1-(4-benzoylpiperazin-1-yl)-2-[1-(cyclohexylmethyl)indol-3-yl]ethane-1,2-dione

Structural Information

Molecular Formula
C28H31N3O3
SMILES
C1CCC(CC1)CN2C=C(C3=CC=CC=C32)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C28H31N3O3/c32-26(28(34)30-17-15-29(16-18-30)27(33)22-11-5-2-6-12-22)24-20-31(19-21-9-3-1-4-10-21)25-14-8-7-13-23(24)25/h2,5-8,11-14,20-21H,1,3-4,9-10,15-19H2
InChIKey
KCJFNFFBJDCVJM-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[1-(cyclohexylmethyl)indol-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.23654 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.24382 211.8
[M+Na]+ 480.22576 212.5
[M-H]- 456.22926 219.0
[M+NH4]+ 475.27036 216.7
[M+K]+ 496.19970 206.2
[M+H-H2O]+ 440.23380 198.4
[M+HCOO]- 502.23474 220.8
[M+CH3COO]- 516.25039 216.6
[M+Na-2H]- 478.21121 206.6
[M]+ 457.23599 205.0
[M]- 457.23709 205.0
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.