CID 13220194

3,6-epoxydecanedioic acid

Structural Information

Molecular Formula

C₁₀H₁₆O₅

SMILES

C1CC(OC1CCCC(=O)O)CC(=O)O

InChI

InChI=1S/C10H16O5/c11-9(12)3-1-2-7-4-5-8(15-7)6-10(13)14/h7-8H,1-6H2,(H,11,12)(H,13,14)

InChIKey

CZXMBEXHCFIYPB-UHFFFAOYSA-N

Compound name

4-[5-(carboxymethyl)oxolan-2-yl]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 46
Patents: 216.09978 Da
Monoisotopic Mass: 0.4
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]+	217.10706	148.6
[M+Na]+	239.08900	153.2
[M-H]-	215.09250	149.3
[M+NH4]+	234.13360	165.7
[M+K]+	255.06294	152.9
[M+H-H2O]+	199.09704	143.4
[M+HCOO]-	261.09798	166.0
[M+CH3COO]-	275.11363	181.5
[M+Na-2H]-	237.07445	149.1
[M]+	216.09923	148.3
[M]-	216.10033	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe