CID 5289570

Methyl(6s)-1-thio-l-manno-hexodialdo-6,2-pyranoside

Structural Information

Molecular Formula
C7H12O5S
SMILES
CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C=S)O)O)O
InChI
InChI=1S/C7H12O5S/c1-11-7-6(10)5(9)4(8)3(2-13)12-7/h2-10H,1H3/t3-,4+,5+,6-,7-/m1/s1
InChIKey
RAZJTJNGLFDKPL-VOQCIKJUSA-N
Compound name
(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carbothialdehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.04054 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.047816 140.8
[M+Na]+ 231.029758 147.9
[M-H]- 207.033264 141.2
[M+NH4]+ 226.074363 157.2
[M+K]+ 247.003698 146.3
[M+H-H2O]+ 191.037800 136.2
[M+HCOO]- 253.038741 152.1
[M+CH3COO]- 267.054391 177.2
[M+Na-2H]- 229.015206 141.3
[M]+ 208.03999142 141.0
[M]- 208.04108858 141.0
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.