CID 3007330

Chembl3249825

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H49ClO6/c1-5-28(34)25(29(35)6-2)17-13-9-11-15-21-38-24-19-20-32(27(33)23-24)39-22-16-12-10-14-18-26(30(36)7-3)31(37)8-4/h19-20,23,25-26H,5-18,21-22H2,1-4H3

InChIKey

IFMKHEAORKALDJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 6
Patents: 564.3218 Da
Monoisotopic Mass: 7.9
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]+	565.32908	242.3
[M+Na]+	587.31102	237.3
[M-H]-	563.31452	223.5
[M+NH4]+	582.35562	238.4
[M+K]+	603.28496	237.0
[M+H-H2O]+	547.31906	234.2
[M+HCOO]-	609.32000	232.3
[M+CH3COO]-	623.33565	258.0
[M+Na-2H]-	585.29647	230.6
[M]+	564.32125	230.5
[M]-	564.32235	230.5

Literature stripe

Patent stripe