CID 5481351

13639-54-8

Structural Information

Molecular Formula
C17H24O10S2
SMILES
CCOC(=S)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C17H24O10S2/c1-6-22-17(28)29-16-15(26-11(5)21)14(25-10(4)20)13(24-9(3)19)12(27-16)7-23-8(2)18/h12-16H,6-7H2,1-5H3/t12-,13-,14+,15-,16+/m1/s1
InChIKey
GYORARISFGRNMU-LJIZCISZSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

452.0811 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.08838 195.8
[M+Na]+ 475.07032 197.3
[M-H]- 451.07382 197.8
[M+NH4]+ 470.11492 203.3
[M+K]+ 491.04426 198.1
[M+H-H2O]+ 435.07836 189.1
[M+HCOO]- 497.07930 199.6
[M+CH3COO]- 511.09495 226.9
[M+Na-2H]- 473.05577 189.7
[M]+ 452.08055 206.5
[M]- 452.08165 206.5
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.