CID 2734142

13242-55-2

Structural Information

Molecular Formula

C₁₂H₁₆O₈

SMILES

CC(=O)O[C@@H]1[C@H]2CO[C@H](O2)[C@@H]([C@H]1OC(=O)C)OC(=O)C

InChI

InChI=1S/C12H16O8/c1-5(13)17-9-8-4-16-12(20-8)11(19-7(3)15)10(9)18-6(2)14/h8-12H,4H2,1-3H3/t8-,9-,10+,11-,12-/m1/s1

InChIKey

BAKQMOSGYGQJOJ-RMPHRYRLSA-N

Compound name

[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 110
Patents: 288.0845 Da
Monoisotopic Mass: -0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	289.091776	158.2
[M+Na]+	311.073718	164.2
[M-H]-	287.077224	162.1
[M+NH4]+	306.118323	174.5
[M+K]+	327.047658	167.6
[M+H-H2O]+	271.081760	154.0
[M+HCOO]-	333.082701	173.6
[M+CH3COO]-	347.098351	199.9
[M+Na-2H]-	309.059166	160.2
[M]+	288.08395142	164.9
[M]-	288.08504858	164.9

Literature stripe

literature stripe

Patent stripe

patents stripe