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]+ 256.99618 145.7
[M+Na]+ 278.97812 150.5
[M-H]- 254.98162 141.5
[M+NH4]+ 274.02272 159.5
[M+K]+ 294.95206 150.5
[M+H-H2O]+ 238.98616 140.8
[M+HCOO]- 300.98710 156.8
[M+CH3COO]- 315.00275 182.3
[M+Na-2H]- 276.96357 145.8
[M]+ 255.98835 149.7
[M]- 255.98945 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.