CID 468668

7-oxymyristic acid

Structural Information

Molecular Formula

C₁₃H₂₆O₃

SMILES

CCCCCCCOCCCCCC(=O)O

InChI

InChI=1S/C13H26O3/c1-2-3-4-5-8-11-16-12-9-6-7-10-13(14)15/h2-12H2,1H3,(H,14,15)

InChIKey

ICAJKOYTTUBAAX-UHFFFAOYSA-N

Compound name

6-heptoxyhexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 230.1882 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]+	231.195476	159.6
[M+Na]+	253.177418	163.4
[M-H]-	229.180924	157.1
[M+NH4]+	248.222023	176.9
[M+K]+	269.151358	161.7
[M+H-H2O]+	213.185460	153.7
[M+HCOO]-	275.186401	179.5
[M+CH3COO]-	289.202051	191.5
[M+Na-2H]-	251.162866	161.1
[M]+	230.18765142	164.6
[M]-	230.18874858	164.6

Literature stripe

literature stripe

Patent stripe

patents stripe