CID 3039714

1h-indene-1,3(2h)-dione, 2-(4-(4-(3-methoxyphenyl)-1-piperazinyl)-2-butynyl)-2-phenyl-, ethanedioate (1:1)

Structural Information

Molecular Formula
C30H28N2O3
SMILES
COC1=CC=CC(=C1)N2CCN(CC2)CC#CCC3(C(=O)C4=CC=CC=C4C3=O)C5=CC=CC=C5
InChI
InChI=1S/C30H28N2O3/c1-35-25-13-9-12-24(22-25)32-20-18-31(19-21-32)17-8-7-16-30(23-10-3-2-4-11-23)28(33)26-14-5-6-15-27(26)29(30)34/h2-6,9-15,22H,16-21H2,1H3
InChIKey
DTGBFBTZYIRIEE-UHFFFAOYSA-N
Compound name
2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]but-2-ynyl]-2-phenylindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.21 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.21728 217.3
[M+Na]+ 487.19922 231.6
[M+NH4]+ 482.24382 221.9
[M+K]+ 503.17316 218.4
[M-H]- 463.20272 215.7
[M+Na-2H]- 485.18467 222.5
[M]+ 464.20945 218.3
[M]- 464.21055 218.3
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.