CID 119228

10149-14-1

Structural Information

Molecular Formula

C₈H₁₄O₈

SMILES

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

InChI

InChI=1S/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/t3-,5-,6-,7-/m1/s1

InChIKey

KYQCXUMVJGMDNG-SHUUEZRQSA-N

Compound name

(4R,5R,6R,7R)-4,5,6,7,8-pentahydroxy-2-oxooctanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 411
References: 2123
Patents: 238.06886 Da
Monoisotopic Mass: -3.6
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]+	239.07614	150.0
[M+Na]+	261.05808	152.3
[M-H]-	237.06158	141.5
[M+NH4]+	256.10268	162.2
[M+K]+	277.03202	152.7
[M+H-H2O]+	221.06612	145.0
[M+HCOO]-	283.06706	160.2
[M+CH3COO]-	297.08271	180.0
[M+Na-2H]-	259.04353	145.5
[M]+	238.06831	146.8
[M]-	238.06941	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe