CID 3071703

2,7-bis(4-morpholinylmethyl)-1,8-bis(4-(pentyloxy)phenyl)-1,8-octanedione dihydrochloride

Structural Information

Molecular Formula
C40H60N2O6
SMILES
CCCCCOC1=CC=C(C=C1)C(=O)C(CCCCC(CN2CCOCC2)C(=O)C3=CC=C(C=C3)OCCCCC)CN4CCOCC4
InChI
InChI=1S/C40H60N2O6/c1-3-5-9-25-47-37-17-13-33(14-18-37)39(43)35(31-41-21-27-45-28-22-41)11-7-8-12-36(32-42-23-29-46-30-24-42)40(44)34-15-19-38(20-16-34)48-26-10-6-4-2/h13-20,35-36H,3-12,21-32H2,1-2H3
InChIKey
GXJFRNDTFQLXEP-UHFFFAOYSA-N
Compound name
2,7-bis(morpholin-4-ylmethyl)-1,8-bis(4-pentoxyphenyl)octane-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.4451 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.45238 269.4
[M+Na]+ 687.43432 276.6
[M+NH4]+ 682.47892 270.8
[M+K]+ 703.40826 269.6
[M-H]- 663.43782 275.6
[M+Na-2H]- 685.41977 270.7
[M]+ 664.44455 271.7
[M]- 664.44565 271.7
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.