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 245.2
[M+Na]+ 627.41322 241.3
[M-H]- 603.41672 252.2
[M+NH4]+ 622.45782 243.8
[M+K]+ 643.38716 242.3
[M+H-H2O]+ 587.42126 234.6
[M+HCOO]- 649.42220 250.1
[M+CH3COO]- 663.43785 256.9
[M+Na-2H]- 625.39867 235.7
[M]+ 604.42345 238.0
[M]- 604.42455 238.0
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.