CID 3007324

Chembl3249819

Structural Information

Molecular Formula
C29H44O6
SMILES
CCC(=O)C(CCCCCOC1=CC=C(C=C1)OCCCCC(C(=O)CC)C(=O)CC)C(=O)CC
InChI
InChI=1S/C29H44O6/c1-5-26(30)24(27(31)6-2)14-10-9-12-20-34-22-16-18-23(19-17-22)35-21-13-11-15-25(28(32)7-3)29(33)8-4/h16-19,24-25H,5-15,20-21H2,1-4H3
InChIKey
PEAPPZPJJKFQTF-UHFFFAOYSA-N
Compound name
4-[5-[4-(6-oxo-5-propanoyloctoxy)phenoxy]pentyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.31378 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.32106 226.7
[M+Na]+ 511.30300 225.6
[M-H]- 487.30650 227.1
[M+NH4]+ 506.34760 221.3
[M+K]+ 527.27694 223.3
[M+H-H2O]+ 471.31104 217.6
[M+HCOO]- 533.31198 216.8
[M+CH3COO]- 547.32763 245.2
[M+Na-2H]- 509.28845 217.0
[M]+ 488.31323 236.3
[M]- 488.31433 236.3
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

No patent data available for this compound.