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

4
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

literature stripe

Patent stripe

patents stripe