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]+ 581.358536 245.7
[M+Na]+ 603.340478 240.0
[M-H]- 579.343984 252.0
[M+NH4]+ 598.385083 240.7
[M+K]+ 619.314418 238.8
[M+H-H2O]+ 563.348520 230.9
[M+HCOO]- 625.349461 249.7
[M+CH3COO]- 639.365111 257.0
[M+Na-2H]- 601.325926 237.9
[M]+ 580.35071142 244.6
[M]- 580.35180858 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.