CID 70268614

2377005-12-2

Structural Information

Molecular Formula

C₇H₁₀O₆

SMILES

COC(=O)[C@@H]1CO[C@H](CO1)C(=O)O

InChI

InChI=1S/C7H10O6/c1-11-7(10)5-3-12-4(2-13-5)6(8)9/h4-5H,2-3H2,1H3,(H,8,9)/t4-,5+/m1/s1

InChIKey

FRGYPQYDYKJZRN-UHNVWZDZSA-N

Compound name

(2R,5S)-5-methoxycarbonyl-1,4-dioxane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 190.04774 Da
Monoisotopic Mass: -0.7
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]+	191.055016	136.0
[M+Na]+	213.036958	141.7
[M-H]-	189.040464	139.3
[M+NH4]+	208.081563	151.9
[M+K]+	229.010898	144.7
[M+H-H2O]+	173.045000	130.6
[M+HCOO]-	235.045941	153.3
[M+CH3COO]-	249.061591	177.3
[M+Na-2H]-	211.022406	141.0
[M]+	190.04719142	136.8
[M]-	190.04828858	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe