CID 73215065

Refchem:785647

Structural Information

Molecular Formula

C₁₂H₂₀O₁₁

SMILES

CC1C(C(C(C(O1)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O

InChI

InChI=1S/C12H20O11/c1-2-3(13)5(15)9(11(20)21-2)23-12-7(17)4(14)6(16)8(22-12)10(18)19/h2-9,11-17,20H,1H3,(H,18,19)

InChIKey

SILSJWQOMSRYIY-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 340.10056 Da
Monoisotopic Mass: -3.4
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]+	341.107836	172.5
[M+Na]+	363.089778	176.3
[M-H]-	339.093284	171.3
[M+NH4]+	358.134383	178.6
[M+K]+	379.063718	177.8
[M+H-H2O]+	323.097820	166.4
[M+HCOO]-	385.098761	177.2
[M+CH3COO]-	399.114411	201.1
[M+Na-2H]-	361.075226	169.2
[M]+	340.10001142	169.5
[M]-	340.10110858	169.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.