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]+ 231.049926 145.4
[M+Na]+ 253.031868 151.7
[M-H]- 229.035374 145.2
[M+NH4]+ 248.076473 164.7
[M+K]+ 269.005808 151.8
[M+H-H2O]+ 213.039910 143.0
[M+HCOO]- 275.040851 159.9
[M+CH3COO]- 289.056501 183.2
[M+Na-2H]- 251.017316 145.1
[M]+ 230.04210142 145.6
[M]- 230.04319858 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