CID 92136147

2-dehydro-3,6-dideoxy-6-sulfo-d-gluconate(2-)

Structural Information

Molecular Formula
C6H10O8S
SMILES
C([C@@H]([C@@H](CS(=O)(=O)O)O)O)C(=O)C(=O)O
InChI
InChI=1S/C6H10O8S/c7-3(1-4(8)6(10)11)5(9)2-15(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H,12,13,14)/t3-,5+/m0/s1
InChIKey
COLOZALSGXIPJV-WVZVXSGGSA-N
Compound name
(4S,5S)-4,5-dihydroxy-2-oxo-6-sulfohexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

6
Patents

242.00964 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.01692 145.4
[M+Na]+ 264.99886 149.7
[M-H]- 241.00236 139.8
[M+NH4]+ 260.04346 159.3
[M+K]+ 280.97280 148.9
[M+H-H2O]+ 225.00690 140.8
[M+HCOO]- 287.00784 154.5
[M+CH3COO]- 301.02349 178.6
[M+Na-2H]- 262.98431 144.6
[M]+ 242.00909 146.7
[M]- 242.01019 146.7
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