CID 92136117

6-deoxy-6-sulfo-d-gluconate

Structural Information

Molecular Formula
C6H12O9S
SMILES
C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C6H12O9S/c7-2(1-16(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4+,5-/m1/s1
InChIKey
SBCIXDBITAKZCS-SQOUGZDYSA-N
Compound name
(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-sulfohexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

6
Patents

260.0202 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.02748 148.8
[M+Na]+ 283.00942 151.3
[M-H]- 259.01292 140.1
[M+NH4]+ 278.05402 160.3
[M+K]+ 298.98336 150.8
[M+H-H2O]+ 243.01746 144.2
[M+HCOO]- 305.01840 153.9
[M+CH3COO]- 319.03405 178.9
[M+Na-2H]- 280.99487 146.2
[M]+ 260.01965 147.9
[M]- 260.02075 147.9
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