CID 210713

Brn 0862625

Structural Information

Molecular Formula
C28H28N2O3
SMILES
COC1=CC=CC(=C1)N2CCN(CC2)CCC3(C(=O)C4=CC=CC=C4C3=O)C5=CC=CC=C5
InChI
InChI=1S/C28H28N2O3/c1-33-23-11-7-10-22(20-23)30-18-16-29(17-19-30)15-14-28(21-8-3-2-4-9-21)26(31)24-12-5-6-13-25(24)27(28)32/h2-13,20H,14-19H2,1H3
InChIKey
YANIPNZXZFDBGY-UHFFFAOYSA-N
Compound name
2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenylindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.21 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.21728 210.8
[M+Na]+ 463.19922 216.4
[M-H]- 439.20272 220.7
[M+NH4]+ 458.24382 220.8
[M+K]+ 479.17316 209.2
[M+H-H2O]+ 423.20726 197.7
[M+HCOO]- 485.20820 225.5
[M+CH3COO]- 499.22385 218.2
[M+Na-2H]- 461.18467 209.0
[M]+ 440.20945 208.6
[M]- 440.21055 208.6
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.