CID 439966

Keto-1,4-anhydro-l-xyl2ulo-onic

Structural Information

Molecular Formula
C6H8O6
SMILES
C([C@@H]([C@@H]1[C@@H](C(=O)C(=O)O1)O)O)O
InChI
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-3,5,7-9H,1H2/t2-,3+,5+/m0/s1
InChIKey
KRGQEOSDQHTZMX-GDGKWOGESA-N
Compound name
(4S,5R)-5-[(1S)-1,2-dihydroxyethyl]-4-hydroxyoxolane-2,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

176.03209 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.03937 131.2
[M+Na]+ 199.02131 139.0
[M-H]- 175.02481 131.8
[M+NH4]+ 194.06591 149.8
[M+K]+ 214.99525 138.9
[M+H-H2O]+ 159.02935 127.2
[M+HCOO]- 221.03029 149.6
[M+CH3COO]- 235.04594 171.0
[M+Na-2H]- 197.00676 133.5
[M]+ 176.03154 130.6
[M]- 176.03264 130.6
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