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

2
Patents

212.03209 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.039366 139.9
[M+Na]+ 235.021308 148.9
[M-H]- 211.024814 144.4
[M+NH4]+ 230.065913 163.1
[M+K]+ 250.995248 149.4
[M+H-H2O]+ 195.029350 139.4
[M+HCOO]- 257.030291 157.3
[M+CH3COO]- 271.045941 184.1
[M+Na-2H]- 233.006756 142.2
[M]+ 212.03154142 142.8
[M]- 212.03263858 142.8
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

patents stripe