CID 56927781

5-dehydro-4-deoxy-2-o-sulfo-d-glucuronate

Structural Information

Molecular Formula
C6H8O9S
SMILES
C([C@@H]([C@H](C=O)OS(=O)(=O)O)O)C(=O)C(=O)O
InChI
InChI=1S/C6H8O9S/c7-2-5(15-16(12,13)14)3(8)1-4(9)6(10)11/h2-3,5,8H,1H2,(H,10,11)(H,12,13,14)/t3-,5-/m0/s1
InChIKey
WFKZEQZRFIPKIF-UCORVYFPSA-N
Compound name
(4S,5R)-4-hydroxy-2,6-dioxo-5-sulfooxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.9889 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.996176 145.7
[M+Na]+ 278.978118 150.5
[M-H]- 254.981624 141.5
[M+NH4]+ 274.022723 159.5
[M+K]+ 294.952058 150.5
[M+H-H2O]+ 238.986160 140.8
[M+HCOO]- 300.987101 156.8
[M+CH3COO]- 315.002751 182.3
[M+Na-2H]- 276.963566 145.8
[M]+ 255.98835142 149.7
[M]- 255.98944858 149.7
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.