CID 3007322

Chembl3249817

Structural Information

Molecular Formula
C27H40O6
SMILES
CCC(=O)C(CCCCOC1=CC=C(C=C1)OCCCC(C(=O)CC)C(=O)CC)C(=O)CC
InChI
InChI=1S/C27H40O6/c1-5-24(28)22(25(29)6-2)12-9-10-18-32-20-14-16-21(17-15-20)33-19-11-13-23(26(30)7-3)27(31)8-4/h14-17,22-23H,5-13,18-19H2,1-4H3
InChIKey
PKFZTIBEPZRBTA-UHFFFAOYSA-N
Compound name
4-[4-[4-(5-oxo-4-propanoylheptoxy)phenoxy]butyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

460.2825 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.28978 217.6
[M+Na]+ 483.27172 217.4
[M-H]- 459.27522 218.4
[M+NH4]+ 478.31632 214.2
[M+K]+ 499.24566 215.5
[M+H-H2O]+ 443.27976 208.9
[M+HCOO]- 505.28070 210.5
[M+CH3COO]- 519.29635 239.5
[M+Na-2H]- 481.25717 208.9
[M]+ 460.28195 226.5
[M]- 460.28305 226.5
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.