CID 176106

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

Structural Information

Molecular Formula
C9H10O7
SMILES
C1[C@@H]([C@H]2[C@H]([C@H]([C@@H]1O2)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C9H10O7/c10-7(11)2-1-3-4(8(12)13)5(9(14)15)6(2)16-3/h2-6H,1H2,(H,10,11)(H,12,13)(H,14,15)/t2-,3+,4-,5-,6-/m0/s1
InChIKey
VILUPVHBJMWDJU-GNFDWLABSA-N
Compound name
(1R,2R,3S,4S,5S)-7-oxabicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

230.04265 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.04993 145.4
[M+Na]+ 253.03187 151.7
[M-H]- 229.03537 145.2
[M+NH4]+ 248.07647 164.7
[M+K]+ 269.00581 151.8
[M+H-H2O]+ 213.03991 143.0
[M+HCOO]- 275.04085 159.9
[M+CH3COO]- 289.05650 183.2
[M+Na-2H]- 251.01732 145.1
[M]+ 230.04210 145.6
[M]- 230.04320 145.6
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