CID 3071711

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

Structural Information

Molecular Formula
C40H60N2O4
SMILES
CCCCOC1=CC=C(C=C1)C(=O)C(CCCCC(CN2CCCCC2)C(=O)C3=CC=C(C=C3)OCCCC)CN4CCCCC4
InChI
InChI=1S/C40H60N2O4/c1-3-5-29-45-37-21-17-33(18-22-37)39(43)35(31-41-25-11-7-12-26-41)15-9-10-16-36(32-42-27-13-8-14-28-42)40(44)34-19-23-38(24-20-34)46-30-6-4-2/h17-24,35-36H,3-16,25-32H2,1-2H3
InChIKey
ADUMVOXOPYWXTB-UHFFFAOYSA-N
Compound name
1,8-bis(4-butoxyphenyl)-2,7-bis(piperidin-1-ylmethyl)octane-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.4553 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.46258 262.1
[M+Na]+ 655.44452 253.4
[M-H]- 631.44802 265.5
[M+NH4]+ 650.48912 257.5
[M+K]+ 671.41846 247.6
[M+H-H2O]+ 615.45256 246.3
[M+HCOO]- 677.45350 265.3
[M+CH3COO]- 691.46915 268.5
[M+Na-2H]- 653.42997 250.2
[M]+ 632.45475 258.7
[M]- 632.45585 258.7
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.