CID 439944

2-carboxyarabinitol

Structural Information

Molecular Formula
C6H12O7
SMILES
C([C@H]([C@H]([C@](CO)(C(=O)O)O)O)O)O
InChI
InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4-,6-/m1/s1
InChIKey
XONDRGRALZTVKD-ZMIZWQJLSA-N
Compound name
(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

42
Patents

196.0583 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.06558 139.8
[M+Na]+ 219.04752 143.8
[M-H]- 195.05102 131.6
[M+NH4]+ 214.09212 154.2
[M+K]+ 235.02146 143.3
[M+H-H2O]+ 179.05556 135.8
[M+HCOO]- 241.05650 151.6
[M+CH3COO]- 255.07215 169.5
[M+Na-2H]- 217.03297 140.9
[M]+ 196.05775 136.5
[M]- 196.05885 136.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.