CID 90658166

1-o-beta-d-malylglucose

Structural Information

Molecular Formula
C10H16O10
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C[C@@H](C(=O)O)O)O)O)O)O
InChI
InChI=1S/C10H16O10/c11-2-4-6(14)7(15)8(16)10(19-4)20-5(13)1-3(12)9(17)18/h3-4,6-8,10-12,14-16H,1-2H2,(H,17,18)/t3-,4+,6+,7-,8+,10-/m0/s1
InChIKey
JNPIKEGPAFWHLI-RFSIWRIWSA-N
Compound name
(2S)-2-hydroxy-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

296.07434 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.08162 158.9
[M+Na]+ 319.06356 162.4
[M-H]- 295.06706 154.6
[M+NH4]+ 314.10816 168.2
[M+K]+ 335.03750 163.3
[M+H-H2O]+ 279.07160 153.3
[M+HCOO]- 341.07254 167.9
[M+CH3COO]- 355.08819 190.4
[M+Na-2H]- 317.04901 156.3
[M]+ 296.07379 157.3
[M]- 296.07489 157.3
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.