CID 176116

109362-24-5

Structural Information

Molecular Formula
C8H10O7
SMILES
[C@H]1([C@@H]([C@@H]2[C@@H]([C@@H]([C@H]1O2)O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C8H10O7/c9-3-4(10)6-2(8(13)14)1(7(11)12)5(3)15-6/h1-6,9-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-,5+,6-
InChIKey
HZUPENFESXIQFM-XQVDCTMKSA-N
Compound name
(1R,2S,3R,4S,5S,6R)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.04265 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.04993 141.8
[M+Na]+ 241.03187 149.0
[M-H]- 217.03537 140.7
[M+NH4]+ 236.07647 161.3
[M+K]+ 257.00581 148.6
[M+H-H2O]+ 201.03991 139.8
[M+HCOO]- 263.04085 155.9
[M+CH3COO]- 277.05650 179.2
[M+Na-2H]- 239.01732 142.2
[M]+ 218.04210 141.6
[M]- 218.04320 141.6
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