CID 57346805

113561-02-7

Structural Information

Molecular Formula
C12H16O10
SMILES
CC(=O)C(=O)OC[C@H]([C@@H]([C@@H]([C@H](C=O)O)O)OC(=O)C(=O)C)O
InChI
InChI=1S/C12H16O10/c1-5(14)11(19)21-4-8(17)10(9(18)7(16)3-13)22-12(20)6(2)15/h3,7-10,16-18H,4H2,1-2H3/t7-,8+,9+,10-/m0/s1
InChIKey
JJUONCSWUJTFLL-JLIMGVALSA-N
Compound name
[(2R,3S,4R,5R)-2,4,5-trihydroxy-6-oxo-3-(2-oxopropanoyloxy)hexyl] 2-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.07434 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.08162 163.5
[M+Na]+ 343.06356 183.1
[M-H]- 319.06706 181.5
[M+NH4]+ 338.10816 185.7
[M+K]+ 359.03750 168.6
[M+H-H2O]+ 303.07160 158.0
[M+HCOO]- 365.07254 174.0
[M+CH3COO]- 379.08819 201.0
[M+Na-2H]- 341.04901 157.4
[M]+ 320.07379 174.6
[M]- 320.07489 174.6
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.