CID 154699703

Ns00117446

Structural Information

Molecular Formula
C12H13IO7
SMILES
C1=CC(=CC=C1OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)I
InChI
InChI=1S/C12H13IO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12?/m0/s1
InChIKey
JDROCSGCMQVIRT-SDQGTYQYSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-iodophenoxy)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.9706 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.97788 179.3
[M+Na]+ 418.95982 181.0
[M+NH4]+ 414.00442 179.4
[M+K]+ 434.93376 181.8
[M-H]- 394.96332 173.9
[M+Na-2H]- 416.94527 167.5
[M]+ 395.97005 176.5
[M]- 395.97115 176.5
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.