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]+ 217.07067 144.4
[M+Na]+ 239.05261 151.0
[M-H]- 215.05611 144.1
[M+NH4]+ 234.09721 164.6
[M+K]+ 255.02655 150.5
[M+H-H2O]+ 199.06065 141.8
[M+HCOO]- 261.06159 159.5
[M+CH3COO]- 275.07724 180.6
[M+Na-2H]- 237.03806 144.9
[M]+ 216.06284 144.4
[M]- 216.06394 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.