CID 208247

1,3-indandione, 2-(3-(4-(o-methoxyphenyl)-1-piperazinyl)propyl)-2-phenyl-

Structural Information

Molecular Formula
C29H30N2O3
SMILES
COC1=CC=CC=C1N2CCN(CC2)CCCC3(C(=O)C4=CC=CC=C4C3=O)C5=CC=CC=C5
InChI
InChI=1S/C29H30N2O3/c1-34-26-15-8-7-14-25(26)31-20-18-30(19-21-31)17-9-16-29(22-10-3-2-4-11-22)27(32)23-12-5-6-13-24(23)28(29)33/h2-8,10-15H,9,16-21H2,1H3
InChIKey
DZYRJHHYRYCECF-UHFFFAOYSA-N
Compound name
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-phenylindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.22565 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.23293 215.0
[M+Na]+ 477.21487 220.1
[M-H]- 453.21837 224.7
[M+NH4]+ 472.25947 224.4
[M+K]+ 493.18881 212.8
[M+H-H2O]+ 437.22291 201.7
[M+HCOO]- 499.22385 229.3
[M+CH3COO]- 513.23950 222.0
[M+Na-2H]- 475.20032 212.7
[M]+ 454.22510 213.1
[M]- 454.22620 213.1
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.