CID 13220195

3,6-epoxydodecanedioic acid

Structural Information

Molecular Formula

C₁₂H₂₀O₅

SMILES

C1CC(OC1CCCCCC(=O)O)CC(=O)O

InChI

InChI=1S/C12H20O5/c13-11(14)5-3-1-2-4-9-6-7-10(17-9)8-12(15)16/h9-10H,1-8H2,(H,13,14)(H,15,16)

InChIKey

AKFOSCSWLWBTOZ-UHFFFAOYSA-N

Compound name

6-[5-(carboxymethyl)oxolan-2-yl]hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 244.13107 Da
Monoisotopic Mass: 1.3
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]+	245.138346	157.8
[M+Na]+	267.120288	161.6
[M-H]-	243.123794	158.2
[M+NH4]+	262.164893	173.9
[M+K]+	283.094228	160.9
[M+H-H2O]+	227.128330	152.3
[M+HCOO]-	289.129271	174.6
[M+CH3COO]-	303.144921	187.5
[M+Na-2H]-	265.105736	157.3
[M]+	244.13052142	158.4
[M]-	244.13161858	158.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.