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 139.9
[M+Na]+ 235.02131 148.9
[M-H]- 211.02481 144.4
[M+NH4]+ 230.06591 163.1
[M+K]+ 250.99525 149.4
[M+H-H2O]+ 195.02935 139.4
[M+HCOO]- 257.03029 157.3
[M+CH3COO]- 271.04594 184.1
[M+Na-2H]- 233.00676 142.2
[M]+ 212.03154 142.8
[M]- 212.03264 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

No patent data available for this compound.