CID 3007328

Chembl3249823

Structural Information

Molecular Formula
C36H58O6
SMILES
CCC(=O)C(CCCCCCCCOC1=CC=C(C=C1)OCCCCCCCCC(C(=O)CC)C(=O)CC)C(=O)CC
InChI
InChI=1S/C36H58O6/c1-5-33(37)31(34(38)6-2)21-17-13-9-11-15-19-27-41-29-23-25-30(26-24-29)42-28-20-16-12-10-14-18-22-32(35(39)7-3)36(40)8-4/h23-26,31-32H,5-22,27-28H2,1-4H3
InChIKey
HNJILKKEBZKEBA-UHFFFAOYSA-N
Compound name
4-[8-[4-(10-oxo-9-propanoyldodecoxy)phenoxy]octyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.42334 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.43062 234.4
[M+Na]+ 609.41256 244.6
[M-H]- 585.41606 229.0
[M+NH4]+ 604.45716 245.6
[M+K]+ 625.38650 243.4
[M+H-H2O]+ 569.42060 239.7
[M+HCOO]- 631.42154 238.4
[M+CH3COO]- 645.43719 264.7
[M+Na-2H]- 607.39801 224.1
[M]+ 586.42279 236.3
[M]- 586.42389 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.