CID 137333903

D-xylobiono-1,5-lactone

Structural Information

Molecular Formula
C10H16O9
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2COC(=O)[C@@H]([C@H]2O)O)O)O)O
InChI
InChI=1S/C10H16O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-8,10-15H,1-2H2/t3-,4-,5+,6+,7-,8-,10+/m1/s1
InChIKey
PKYGRWKSPPKWKL-LGPZGGMRSA-N
Compound name
(3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.07944 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.08672 157.9
[M+Na]+ 303.06866 162.7
[M-H]- 279.07216 159.2
[M+NH4]+ 298.11326 167.7
[M+K]+ 319.04260 163.6
[M+H-H2O]+ 263.07670 151.9
[M+HCOO]- 325.07764 167.2
[M+CH3COO]- 339.09329 188.9
[M+Na-2H]- 301.05411 158.5
[M]+ 280.07889 154.4
[M]- 280.07999 154.4
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

No patent data available for this compound.