CID 61888

23351-51-1

Structural Information

Molecular Formula

C₇H₁₄O₈

SMILES

C([C@H]([C@H]([C@@H]([C@H](C(C(=O)O)O)O)O)O)O)O

InChI

InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4+,5-,6?/m1/s1

InChIKey

KWMLJOLKUYYJFJ-GASJEMHNSA-N

Compound name

(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 265
References: 130031
Patents: 226.06886 Da
Monoisotopic Mass: -4.0
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]+	227.076136	147.6
[M+Na]+	249.058078	149.6
[M-H]-	225.061584	137.8
[M+NH4]+	244.102683	159.7
[M+K]+	265.032018	150.1
[M+H-H2O]+	209.066120	142.8
[M+HCOO]-	271.067061	156.4
[M+CH3COO]-	285.082711	175.9
[M+Na-2H]-	247.043526	142.9
[M]+	226.06831142	142.9
[M]-	226.06940858	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe