CID 446000

Methyl 4-thio-alpha-d-glucopyranoside

Structural Information

Molecular Formula
C7H14O5S
SMILES
CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)S)O)O
InChI
InChI=1S/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5-,6-,7+/m1/s1
InChIKey
PFROTWRHYMLGHR-GKHCUFPYSA-N
Compound name
(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-methoxy-5-sulfanyloxane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

210.0562 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.06348 141.8
[M+Na]+ 233.04542 148.7
[M-H]- 209.04892 142.2
[M+NH4]+ 228.09002 158.3
[M+K]+ 249.01936 147.6
[M+H-H2O]+ 193.05346 137.1
[M+HCOO]- 255.05440 153.0
[M+CH3COO]- 269.07005 178.0
[M+Na-2H]- 231.03087 142.3
[M]+ 210.05565 142.7
[M]- 210.05675 142.7
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

patents stripe