CID 3039718

Brn 0865121

Structural Information

Molecular Formula
C30H32N2O3
SMILES
COC1=CC=CC(=C1)N2CCN(CC2)CCCCC3(C(=O)C4=CC=CC=C4C3=O)C5=CC=CC=C5
InChI
InChI=1S/C30H32N2O3/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,7-8,16-21H2,1H3
InChIKey
UVWXIPWYGRERLI-UHFFFAOYSA-N
Compound name
2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.2413 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.24858 219.2
[M+Na]+ 491.23052 223.8
[M-H]- 467.23402 228.7
[M+NH4]+ 486.27512 228.0
[M+K]+ 507.20446 216.3
[M+H-H2O]+ 451.23856 205.7
[M+HCOO]- 513.23950 233.2
[M+CH3COO]- 527.25515 225.7
[M+Na-2H]- 489.21597 216.4
[M]+ 468.24075 217.6
[M]- 468.24185 217.6
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.