CID 216806

Brn 0902582

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]+ 435.20671 213.4
[M+Na]+ 457.18865 222.3
[M-H]- 433.19215 218.7
[M+NH4]+ 452.23325 221.8
[M+K]+ 473.16259 208.0
[M+H-H2O]+ 417.19669 194.5
[M+HCOO]- 479.19763 222.3
[M+CH3COO]- 493.21328 218.4
[M+Na-2H]- 455.17410 210.0
[M]+ 434.19888 203.3
[M]- 434.19998 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.