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

literature stripe

Patent stripe

patents stripe