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

36
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

literature stripe

Patent stripe

patents stripe