CID 3078032

2,5-bis(1-piperidinylmethyl)-1,6-bis(4-propoxyphenyl)-1,6-hexanedione dihydrochloride

Structural Information

Molecular Formula
C36H52N2O4
SMILES
CCCOC1=CC=C(C=C1)C(=O)C(CCC(CN2CCCCC2)C(=O)C3=CC=C(C=C3)OCCC)CN4CCCCC4
InChI
InChI=1S/C36H52N2O4/c1-3-25-41-33-17-13-29(14-18-33)35(39)31(27-37-21-7-5-8-22-37)11-12-32(28-38-23-9-6-10-24-38)36(40)30-15-19-34(20-16-30)42-26-4-2/h13-20,31-32H,3-12,21-28H2,1-2H3
InChIKey
QTPUABBGOFNODG-UHFFFAOYSA-N
Compound name
2,5-bis(piperidin-1-ylmethyl)-1,6-bis(4-propoxyphenyl)hexane-1,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.3927 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.39998 246.3
[M+Na]+ 599.38192 239.4
[M-H]- 575.38542 250.6
[M+NH4]+ 594.42652 244.0
[M+K]+ 615.35586 234.3
[M+H-H2O]+ 559.38996 231.2
[M+HCOO]- 621.39090 250.9
[M+CH3COO]- 635.40655 257.6
[M+Na-2H]- 597.36737 236.3
[M]+ 576.39215 241.7
[M]- 576.39325 241.7
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.