CID 514083

Chembl3248949

Structural Information

Molecular Formula

C₂₀H₂₈O₅

SMILES

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

InChI

InChI=1S/C20H28O5/c1-3-18(21)17(19(22)4-2)9-7-5-6-8-14-25-16-12-10-15(11-13-16)20(23)24/h10-13,17H,3-9,14H2,1-2H3,(H,23,24)

InChIKey

VHHRODREGIUTOU-UHFFFAOYSA-N

Compound name

4-(8-oxo-7-propanoyldecoxy)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 348.19366 Da
Monoisotopic Mass: 4.1
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]+	349.20094	186.1
[M+Na]+	371.18288	188.7
[M-H]-	347.18638	186.8
[M+NH4]+	366.22748	198.0
[M+K]+	387.15682	186.4
[M+H-H2O]+	331.19092	178.5
[M+HCOO]-	393.19186	203.1
[M+CH3COO]-	407.20751	213.9
[M+Na-2H]-	369.16833	182.5
[M]+	348.19311	191.1
[M]-	348.19421	191.1

Literature stripe

literature stripe

Patent stripe

patents stripe