CID 3007331

Chembl3249826

Structural Information

Molecular Formula

SMILES

CCC(=O)C(CCCCCCOC1=CC(=C(C=C1Cl)OCCCCCCC(C(=O)CC)C(=O)CC)Cl)C(=O)CC

InChI

InChI=1S/C32H48Cl2O6/c1-5-27(35)23(28(36)6-2)17-13-9-11-15-19-39-31-21-26(34)32(22-25(31)33)40-20-16-12-10-14-18-24(29(37)7-3)30(38)8-4/h21-24H,5-20H2,1-4H3

InChIKey

XGGMAFXQEKBDRR-UHFFFAOYSA-N

Compound name

4-[6-[2,5-dichloro-4-(8-oxo-7-propanoyldecoxy)phenoxy]hexyl]heptane-3,5-dione

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 4
Patents: 598.2828 Da
Monoisotopic Mass: 8.5
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]+	599.29008	243.0
[M+Na]+	621.27202	244.0
[M-H]-	597.27552	230.0
[M+NH4]+	616.31662	244.4
[M+K]+	637.24596	238.0
[M+H-H2O]+	581.28006	236.4
[M+HCOO]-	643.28100	237.9
[M+CH3COO]-	657.29665	262.2
[M+Na-2H]-	619.25747	230.7
[M]+	598.28225	238.1
[M]-	598.28335	238.1

Literature stripe

Patent stripe