CID 46187832

Chembl1258529

Structural Information

Molecular Formula
C11H23O8S
SMILES
C1[C@H]([C@@H]([C@H]([S+]1C[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)CO)O)O
InChI
InChI=1S/C11H23O8S/c12-1-5(14)10(18)11(19)7(16)4-20-3-6(15)9(17)8(20)2-13/h5-19H,1-4H2/q+1/t5-,6+,7+,8+,9-,10+,11+,20?/m0/s1
InChIKey
CDSNPCIXSRDFFK-IWSIMCEZSA-N
Compound name
(2S,3R,4S,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]hexane-1,2,3,4,5-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

18
Patents

315.11136 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11864 167.2
[M+Na]+ 338.10058 167.5
[M-H]- 314.10408 159.2
[M+NH4]+ 333.14518 177.3
[M+K]+ 354.07452 159.5
[M+H-H2O]+ 298.10862 165.4
[M+HCOO]- 360.10956 168.5
[M+CH3COO]- 374.12521 180.7
[M+Na-2H]- 336.08603 161.8
[M]+ 315.11081 161.6
[M]- 315.11191 161.6
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

No patent data available for this compound.