CID 154699902

Ns00117626

Structural Information

Molecular Formula
C13H13IO8
SMILES
C1=CC(=CC=C1C(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)I
InChI
InChI=1S/C13H13IO8/c14-6-3-1-5(2-4-6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13,15-17H,(H,18,19)/t7-,8-,9+,10-,13?/m0/s1
InChIKey
QLHNUPHXNJRFOY-XFVPOMSTSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-iodobenzoyl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.9655 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.97278 186.9
[M+Na]+ 446.95472 187.6
[M+NH4]+ 441.99932 185.9
[M+K]+ 462.92866 189.3
[M-H]- 422.95822 180.5
[M+Na-2H]- 444.94017 173.9
[M]+ 423.96495 183.5
[M]- 423.96605 183.5
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

No patent data available for this compound.