CID 3071709

2,7-bis(1-piperidinylmethyl)-1,8-bis(4-propoxyphenyl)-1,8-octanedione dihydrochloride

Structural Information

Molecular Formula
C38H56N2O4
SMILES
CCCOC1=CC=C(C=C1)C(=O)C(CCCCC(CN2CCCCC2)C(=O)C3=CC=C(C=C3)OCCC)CN4CCCCC4
InChI
InChI=1S/C38H56N2O4/c1-3-27-43-35-19-15-31(16-20-35)37(41)33(29-39-23-9-5-10-24-39)13-7-8-14-34(30-40-25-11-6-12-26-40)38(42)32-17-21-36(22-18-32)44-28-4-2/h15-22,33-34H,3-14,23-30H2,1-2H3
InChIKey
YQMUBMLHPKHBBP-UHFFFAOYSA-N
Compound name
2,7-bis(piperidin-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.424 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.43128 255.4
[M+Na]+ 627.41322 263.4
[M+NH4]+ 622.45782 258.8
[M+K]+ 643.38716 255.1
[M-H]- 603.41672 260.2
[M+Na-2H]- 625.39867 259.3
[M]+ 604.42345 257.5
[M]- 604.42455 257.5
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.