CID 3039721

1h-indene-1,3(2h)-dione, 2-phenyl-2-(4-(4-phenyl-1-piperazinyl)butyl)-, sulfate (1:1)

Structural Information

Molecular Formula
C29H30N2O2
SMILES
C1CN(CCN1CCCCC2(C(=O)C3=CC=CC=C3C2=O)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C29H30N2O2/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,9-10,17-22H2
InChIKey
IKLLJIZJZDSIBU-UHFFFAOYSA-N
Compound name
2-phenyl-2-[4-(4-phenylpiperazin-1-yl)butyl]indene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.23074 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.23802 212.0
[M+Na]+ 461.21996 216.4
[M-H]- 437.22346 221.2
[M+NH4]+ 456.26456 221.8
[M+K]+ 477.19390 208.2
[M+H-H2O]+ 421.22800 198.4
[M+HCOO]- 483.22894 226.2
[M+CH3COO]- 497.24459 218.7
[M+Na-2H]- 459.20541 210.1
[M]+ 438.23019 208.2
[M]- 438.23129 208.2
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.