CID 3071697

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

Structural Information

Molecular Formula
C34H48N2O6
SMILES
CCOC1=CC=C(C=C1)C(=O)C(CCCCC(CN2CCOCC2)C(=O)C3=CC=C(C=C3)OCC)CN4CCOCC4
InChI
InChI=1S/C34H48N2O6/c1-3-41-31-13-9-27(10-14-31)33(37)29(25-35-17-21-39-22-18-35)7-5-6-8-30(26-36-19-23-40-24-20-36)34(38)28-11-15-32(16-12-28)42-4-2/h9-16,29-30H,3-8,17-26H2,1-2H3
InChIKey
AQDGKHWWZZDOSO-UHFFFAOYSA-N
Compound name
1,8-bis(4-ethoxyphenyl)-2,7-bis(morpholin-4-ylmethyl)octane-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.35126 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.35854 245.7
[M+Na]+ 603.34048 240.0
[M-H]- 579.34398 252.0
[M+NH4]+ 598.38508 240.7
[M+K]+ 619.31442 238.8
[M+H-H2O]+ 563.34852 230.9
[M+HCOO]- 625.34946 249.7
[M+CH3COO]- 639.36511 257.0
[M+Na-2H]- 601.32593 237.9
[M]+ 580.35071 244.6
[M]- 580.35181 244.6
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.