CID 3080111

127311-90-4

Structural Information

Molecular Formula
C9H8O6
SMILES
C1[C@H]([C@H]2[C@H]3[C@@H]([C@@H]1O2)C(=O)OC3=O)C(=O)O
InChI
InChI=1S/C9H8O6/c10-7(11)2-1-3-4-5(6(2)14-3)9(13)15-8(4)12/h2-6H,1H2,(H,10,11)/t2-,3-,4-,5-,6+/m1/s1
InChIKey
GQOKHYKFPZJCCC-UKFBFLRUSA-N
Compound name
(1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.03209 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.03937 140.5
[M+Na]+ 235.02131 147.0
[M+NH4]+ 230.06591 147.2
[M+K]+ 250.99525 151.3
[M-H]- 211.02481 140.2
[M+Na-2H]- 233.00676 136.3
[M]+ 212.03154 140.7
[M]- 212.03264 140.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.