CID 3064487

104802-60-0

Structural Information

Molecular Formula
C33H46N2O4
SMILES
CCOC1=CC=C(C=C1)C(=O)C(CC(C(=O)C2=CC=C(C=C2)OCC)N3CCCCCC3)N4CCCCCC4
InChI
InChI=1S/C33H46N2O4/c1-3-38-28-17-13-26(14-18-28)32(36)30(34-21-9-5-6-10-22-34)25-31(35-23-11-7-8-12-24-35)33(37)27-15-19-29(20-16-27)39-4-2/h13-20,30-31H,3-12,21-25H2,1-2H3
InChIKey
IKGMZYJSIDWWCT-UHFFFAOYSA-N
Compound name
2,4-bis(azepan-1-yl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.34576 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.35304 228.4
[M+Na]+ 557.33498 226.3
[M-H]- 533.33848 236.3
[M+NH4]+ 552.37958 229.4
[M+K]+ 573.30892 228.1
[M+H-H2O]+ 517.34302 218.6
[M+HCOO]- 579.34396 234.8
[M+CH3COO]- 593.35961 246.2
[M+Na-2H]- 555.32043 220.9
[M]+ 534.34521 220.1
[M]- 534.34631 220.1
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.