CID 176107

109282-36-2

Structural Information

Molecular Formula
C9H10O7
SMILES
C1O[C@H]2[C@@H]3[C@@H]([C@@H]([C@H]([C@H]2O1)O3)C(=O)O)C(=O)O
InChI
InChI=1S/C9H10O7/c10-8(11)2-3(9(12)13)5-7-6(4(2)16-5)14-1-15-7/h2-7H,1H2,(H,10,11)(H,12,13)/t2-,3+,4+,5-,6+,7-
InChIKey
WEVUSTYCLOGAGR-BEOVHNCFSA-N
Compound name
(1S,2S,6R,7R,8S,9R)-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.04265 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.049926 144.9
[M+Na]+ 253.031868 151.9
[M-H]- 229.035374 148.3
[M+NH4]+ 248.076473 164.9
[M+K]+ 269.005808 154.0
[M+H-H2O]+ 213.039910 144.7
[M+HCOO]- 275.040851 158.8
[M+CH3COO]- 289.056501 185.1
[M+Na-2H]- 251.017316 147.0
[M]+ 230.04210142 147.8
[M]- 230.04319858 147.8
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.