CID 2851391

2,7-bis(1-piperidinylmethyl)-1,8-diphenyl-1,8-octanedione dihydrochloride

Structural Information

Molecular Formula
C32H44N2O2
SMILES
C1CCN(CC1)CC(CCCCC(CN2CCCCC2)C(=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C32H44N2O2/c35-31(27-15-5-1-6-16-27)29(25-33-21-11-3-12-22-33)19-9-10-20-30(26-34-23-13-4-14-24-34)32(36)28-17-7-2-8-18-28/h1-2,5-8,15-18,29-30H,3-4,9-14,19-26H2
InChIKey
BOKKZTAFOPRWIE-UHFFFAOYSA-N
Compound name
1,8-diphenyl-2,7-bis(piperidin-1-ylmethyl)octane-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

488.34027 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.34755 224.2
[M+Na]+ 511.32949 217.8
[M-H]- 487.33299 228.6
[M+NH4]+ 506.37409 225.3
[M+K]+ 527.30343 211.6
[M+H-H2O]+ 471.33753 209.8
[M+HCOO]- 533.33847 229.9
[M+CH3COO]- 547.35412 240.0
[M+Na-2H]- 509.31494 217.2
[M]+ 488.33972 214.8
[M]- 488.34082 214.8
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.