CID 445314

8-hydroxy-2-oxa-bicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid

Structural Information

Molecular Formula
C10H12O6
SMILES
C1[C@@H]2[C@@H](C=C[C@]1(C[C@H](O2)C(=O)O)C(=O)O)O
InChI
InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1
InChIKey
KRZHNRULRHECRF-JQCUSGDOSA-N
Compound name
(1R,3S,5S,8R)-8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

228.06339 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.07067 145.1
[M+Na]+ 251.05261 151.0
[M-H]- 227.05611 144.4
[M+NH4]+ 246.09721 163.1
[M+K]+ 267.02655 150.7
[M+H-H2O]+ 211.06065 141.2
[M+HCOO]- 273.06159 157.2
[M+CH3COO]- 287.07724 182.2
[M+Na-2H]- 249.03806 150.7
[M]+ 228.06284 143.0
[M]- 228.06394 143.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe