CID 513914

(+)-diacetyl-l-tartaric anhydride

Structural Information

Molecular Formula
C8H8O7
SMILES
CC(=O)O[C@@H]1[C@H](C(=O)OC1=O)OC(=O)C
InChI
InChI=1S/C8H8O7/c1-3(9)13-5-6(14-4(2)10)8(12)15-7(5)11/h5-6H,1-2H3/t5-,6-/m1/s1
InChIKey
XAKITKDHDMPGPW-PHDIDXHHSA-N
Compound name
[(3R,4R)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

783
Patents

216.02701 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.03429 136.8
[M+Na]+ 239.01623 145.5
[M-H]- 215.01973 141.6
[M+NH4]+ 234.06083 155.9
[M+K]+ 254.99017 147.6
[M+H-H2O]+ 199.02427 132.4
[M+HCOO]- 261.02521 158.9
[M+CH3COO]- 275.04086 184.5
[M+Na-2H]- 237.00168 138.9
[M]+ 216.02646 142.0
[M]- 216.02756 142.0
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