CID 636372

Aceglatone

Structural Information

Molecular Formula
C10H10O8
SMILES
CC(=O)O[C@@H]1[C@@H]2[C@@H]([C@@H](C(=O)O2)OC(=O)C)OC1=O
InChI
InChI=1S/C10H10O8/c1-3(11)15-7-5-6(18-9(7)13)8(10(14)17-5)16-4(2)12/h5-8H,1-2H3/t5-,6-,7-,8+/m0/s1
InChIKey
ZOZKYEHVNDEUCO-DKXJUACHSA-N
Compound name
[(3R,3aS,6S,6aS)-6-acetyloxy-2,5-dioxo-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

920
Patents

258.03757 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.04485 151.0
[M+Na]+ 281.02679 157.6
[M+NH4]+ 276.07139 155.3
[M+K]+ 297.00073 161.2
[M-H]- 257.03029 150.3
[M+Na-2H]- 279.01224 148.1
[M]+ 258.03702 151.0
[M]- 258.03812 151.0
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