CID 3078328

1,8-octanedione, 1,8-bis(4-ethoxyphenyl)-2,7-bis((hexahydro-1h-azepin-1-yl)methyl)-, dihydrochloride

Structural Information

Molecular Formula
C38H56N2O4
SMILES
CCOC1=CC=C(C=C1)C(=O)C(CCCCC(CN2CCCCCC2)C(=O)C3=CC=C(C=C3)OCC)CN4CCCCCC4
InChI
InChI=1S/C38H56N2O4/c1-3-43-35-21-17-31(18-22-35)37(41)33(29-39-25-11-5-6-12-26-39)15-9-10-16-34(30-40-27-13-7-8-14-28-40)38(42)32-19-23-36(24-20-32)44-4-2/h17-24,33-34H,3-16,25-30H2,1-2H3
InChIKey
IHVYMGWBFIEHEA-UHFFFAOYSA-N
Compound name
2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-ethoxyphenyl)octane-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.424 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.43128 248.7
[M+Na]+ 627.41322 251.9
[M+NH4]+ 622.45782 250.3
[M+K]+ 643.38716 247.2
[M-H]- 603.41672 251.3
[M+Na-2H]- 625.39867 249.8
[M]+ 604.42345 249.7
[M]- 604.42455 249.7
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.