CID 3007326

Chembl3249821

Structural Information

Molecular Formula

SMILES

CCC(=O)C(CCCCCCOC1=CC=C(C=C1)OCCCCCCC(C(=O)CC)C(=O)CC)C(=O)CC

InChI

InChI=1S/C32H50O6/c1-5-29(33)27(30(34)6-2)17-13-9-11-15-23-37-25-19-21-26(22-20-25)38-24-16-12-10-14-18-28(31(35)7-3)32(36)8-4/h19-22,27-28H,5-18,23-24H2,1-4H3

InChIKey

DBAXZDKFXBCOBA-UHFFFAOYSA-N

Compound name

4-[6-[4-(8-oxo-7-propanoyldecoxy)phenoxy]hexyl]heptane-3,5-dione

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 6
Patents: 530.3607 Da
Monoisotopic Mass: 7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	531.36798	240.1
[M+Na]+	553.34992	231.4
[M-H]-	529.35342	216.6
[M+NH4]+	548.39452	231.8
[M+K]+	569.32386	234.7
[M+H-H2O]+	513.35796	230.4
[M+HCOO]-	575.35890	226.2
[M+CH3COO]-	589.37455	253.6
[M+Na-2H]-	551.33537	228.8
[M]+	530.36015	222.6
[M]-	530.36125	222.6

Literature stripe

Patent stripe