CID 216806

1,3-indandione, 2-phenyl-2-(4-(4-phenyl-1-piperazinyl)-2-butyn-1-yl)-

Structural Information

Molecular Formula
C29H26N2O2
SMILES
C1CN(CCN1CC#CCC2(C(=O)C3=CC=CC=C3C2=O)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C29H26N2O2/c32-27-25-15-7-8-16-26(25)28(33)29(27,23-11-3-1-4-12-23)17-9-10-18-30-19-21-31(22-20-30)24-13-5-2-6-14-24/h1-8,11-16H,17-22H2
InChIKey
ZXUBAZCNKGQDSN-UHFFFAOYSA-N
Compound name
2-phenyl-2-[4-(4-phenylpiperazin-1-yl)but-2-ynyl]indene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.19943 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.206706 213.4
[M+Na]+ 457.188648 222.3
[M-H]- 433.192154 218.7
[M+NH4]+ 452.233253 221.8
[M+K]+ 473.162588 208.0
[M+H-H2O]+ 417.196690 194.5
[M+HCOO]- 479.197631 222.3
[M+CH3COO]- 493.213281 218.4
[M+Na-2H]- 455.174096 210.0
[M]+ 434.19888142 203.3
[M]- 434.19997858 203.3
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.