CID 11267112

62929-49-1

Structural Information

Molecular Formula
C13H18O9
SMILES
CC(=O)O[C@@H]1COC([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C13H18O9/c1-6(14)19-10-5-18-13(22-9(4)17)12(21-8(3)16)11(10)20-7(2)15/h10-13H,5H2,1-4H3/t10-,11+,12-,13?/m1/s1
InChIKey
MJOQJPYNENPSSS-DAAZQVBGSA-N
Compound name
[(3R,4S,5R)-4,5,6-triacetyloxyoxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

117
Patents

318.0951 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.10238 162.8
[M+Na]+ 341.08432 168.0
[M-H]- 317.08782 166.7
[M+NH4]+ 336.12892 175.7
[M+K]+ 357.05826 171.7
[M+H-H2O]+ 301.09236 156.7
[M+HCOO]- 363.09330 179.7
[M+CH3COO]- 377.10895 205.3
[M+Na-2H]- 339.06977 161.7
[M]+ 318.09455 169.5
[M]- 318.09565 169.5
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