CID 152990

3-deoxy-d-arabino-hexonic acid

Structural Information

Molecular Formula

C₆H₁₂O₆

SMILES

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

InChI

InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1

InChIKey

YGMNHEPVTNXLLS-VAYJURFESA-N

Compound name

(2S,4S,5R)-2,4,5,6-tetrahydroxyhexanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 45
Patents: 180.06339 Da
Monoisotopic Mass: -2.4
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]+	181.070666	138.2
[M+Na]+	203.052608	142.3
[M-H]-	179.056114	131.4
[M+NH4]+	198.097213	154.0
[M+K]+	219.026548	142.0
[M+H-H2O]+	163.060650	133.7
[M+HCOO]-	225.061591	151.9
[M+CH3COO]-	239.077241	170.0
[M+Na-2H]-	201.038056	137.4
[M]+	180.06284142	135.3
[M]-	180.06393858	135.3

Literature stripe

literature stripe

Patent stripe

patents stripe