CID 71749056

1391067-96-1

Structural Information

Molecular Formula

C₁₃H₂₄O₅

SMILES

CCCCCCCCOC(=O)[C@H](CCC(=O)O)O

InChI

InChI=1S/C13H24O5/c1-2-3-4-5-6-7-10-18-13(17)11(14)8-9-12(15)16/h11,14H,2-10H2,1H3,(H,15,16)/t11-/m0/s1

InChIKey

UJZOKTKSGUOCCM-NSHDSACASA-N

Compound name

(4S)-4-hydroxy-5-octoxy-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 23
Patents: 260.16238 Da
Monoisotopic Mass: 2.8
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]+	261.16966	164.6
[M+Na]+	283.15160	167.8
[M-H]-	259.15510	160.9
[M+NH4]+	278.19620	179.7
[M+K]+	299.12554	166.7
[M+H-H2O]+	243.15964	158.8
[M+HCOO]-	305.16058	181.7
[M+CH3COO]-	319.17623	193.1
[M+Na-2H]-	281.13705	163.2
[M]+	260.16183	168.5
[M]-	260.16293	168.5

Literature stripe

literature stripe

Patent stripe

patents stripe