CID 9589398

Glucoalyssin

Structural Information

Molecular Formula
C13H25NO10S3
SMILES
CS(=O)CCCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/b14-9-/t8-,10-,11+,12-,13+,26?/m1/s1
InChIKey
HUCGRJSHMZWRQQ-PWGYDFSISA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-6-methylsulfinyl-N-sulfooxyhexanimidothioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

9
References

205
Patents

451.06406 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.07134 190.5
[M+Na]+ 474.05328 189.4
[M-H]- 450.05678 185.0
[M+NH4]+ 469.09788 194.0
[M+K]+ 490.02722 184.5
[M+H-H2O]+ 434.06132 183.7
[M+HCOO]- 496.06226 186.0
[M+CH3COO]- 510.07791 218.5
[M+Na-2H]- 472.03873 190.1
[M]+ 451.06351 192.4
[M]- 451.06461 192.4
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

No patent data available for this compound.