CID 101166

62860-10-0

Structural Information

Molecular Formula
C16H22O10S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)SC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C16H22O10S/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(26-12)27-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16-/m1/s1
InChIKey
CFAJEDWNNGFOQV-IBEHDNSVSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-acetylsulfanyloxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

406.09335 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.10063 184.2
[M+Na]+ 429.08257 187.6
[M-H]- 405.08607 187.5
[M+NH4]+ 424.12717 193.8
[M+K]+ 445.05651 190.4
[M+H-H2O]+ 389.09061 177.9
[M+HCOO]- 451.09155 194.1
[M+CH3COO]- 465.10720 220.9
[M+Na-2H]- 427.06802 178.8
[M]+ 406.09280 194.4
[M]- 406.09390 194.4
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