CID 90470857

29587-10-8

Structural Information

Molecular Formula
C14H20O9S
SMILES
CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)SC)C(=O)OC)OC(=O)C
InChI
InChI=1S/C14H20O9S/c1-6(15)20-9-10(21-7(2)16)12(22-8(3)17)14(24-5)23-11(9)13(18)19-4/h9-12,14H,1-5H3/t9-,10-,11-,12+,14-/m0/s1
InChIKey
HHAWIPPOHLEARU-GCQYFTOKSA-N
Compound name
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.0828 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.09008 175.3
[M+Na]+ 387.07202 179.8
[M-H]- 363.07552 179.0
[M+NH4]+ 382.11662 186.8
[M+K]+ 403.04596 182.2
[M+H-H2O]+ 347.08006 169.1
[M+HCOO]- 409.08100 186.4
[M+CH3COO]- 423.09665 213.2
[M+Na-2H]- 385.05747 171.2
[M]+ 364.08225 184.7
[M]- 364.08335 184.7
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

No patent data available for this compound.