CID 164629066

Chembl4875164

Structural Information

Molecular Formula

C₂₀H₃₄O₇

SMILES

C[C@H](CCCCCCCCC[C@@H]([C@H]1CCC(=O)O1)OC(=O)CCC(=O)O)O

InChI

InChI=1S/C20H34O7/c1-15(21)9-7-5-3-2-4-6-8-10-16(17-11-13-19(24)27-17)26-20(25)14-12-18(22)23/h15-17,21H,2-14H2,1H3,(H,22,23)/t15-,16+,17-/m1/s1

InChIKey

HIXALGDEGOEFOJ-IXDOHACOSA-N

Compound name

4-[(1S,11R)-11-hydroxy-1-[(2R)-5-oxooxolan-2-yl]dodecoxy]-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 386.23044 Da
Monoisotopic Mass: 3.5
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]+	387.237716	198.1
[M+Na]+	409.219658	197.9
[M-H]-	385.223164	197.1
[M+NH4]+	404.264263	207.9
[M+K]+	425.193598	197.2
[M+H-H2O]+	369.227700	191.3
[M+HCOO]-	431.228641	210.8
[M+CH3COO]-	445.244291	216.0
[M+Na-2H]-	407.205106	191.5
[M]+	386.22989142	202.3
[M]-	386.23098858	202.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.