CID 3065932

(2-exo,3-exo,5-endo)-5-(hydroxymethyl)-7-oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid

Structural Information

Molecular Formula
C9H12O6
SMILES
C1[C@@H]([C@H]2[C@H]([C@H]([C@@H]1O2)C(=O)O)C(=O)O)CO
InChI
InChI=1S/C9H12O6/c10-2-3-1-4-5(8(11)12)6(9(13)14)7(3)15-4/h3-7,10H,1-2H2,(H,11,12)(H,13,14)/t3-,4-,5+,6+,7+/m1/s1
InChIKey
AXYXTSFNIIJZED-VEIUFWFVSA-N
Compound name
(1R,2R,3S,4S,5R)-5-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.06339 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.070666 144.4
[M+Na]+ 239.052608 151.0
[M-H]- 215.056114 144.1
[M+NH4]+ 234.097213 164.6
[M+K]+ 255.026548 150.5
[M+H-H2O]+ 199.060650 141.8
[M+HCOO]- 261.061591 159.5
[M+CH3COO]- 275.077241 180.6
[M+Na-2H]- 237.038056 144.9
[M]+ 216.06284142 144.4
[M]- 216.06393858 144.4
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.