CID 54294489

2-methoxy-4-oxatetradecanoic acid

Structural Information

Molecular Formula

C₁₄H₂₈O₄

SMILES

CCCCCCCCCCOCC(C(=O)O)OC

InChI

InChI=1S/C14H28O4/c1-3-4-5-6-7-8-9-10-11-18-12-13(17-2)14(15)16/h13H,3-12H2,1-2H3,(H,15,16)

InChIKey

RZVKSAIQLVVRNB-UHFFFAOYSA-N

Compound name

3-decoxy-2-methoxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 260.19876 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]+	261.20604	167.3
[M+Na]+	283.18798	170.5
[M-H]-	259.19148	164.7
[M+NH4]+	278.23258	183.3
[M+K]+	299.16192	169.5
[M+H-H2O]+	243.19602	161.1
[M+HCOO]-	305.19696	186.1
[M+CH3COO]-	319.21261	197.2
[M+Na-2H]-	281.17343	167.1
[M]+	260.19821	173.5
[M]-	260.19931	173.5

Literature stripe

literature stripe

Patent stripe

patents stripe