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 270.0
[M+Na]+ 687.43432 261.5
[M-H]- 663.43782 274.9
[M+NH4]+ 682.47892 261.3
[M+K]+ 703.40826 259.2
[M+H-H2O]+ 647.44236 254.0
[M+HCOO]- 709.44330 271.8
[M+CH3COO]- 723.45895 273.2
[M+Na-2H]- 685.41977 259.2
[M]+ 664.44455 270.6
[M]- 664.44565 270.6
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.