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
2
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]+ 396.977876 177.2
[M+Na]+ 418.959818 176.1
[M-H]- 394.963324 172.4
[M+NH4]+ 414.004423 183.9
[M+K]+ 434.933758 180.8
[M+H-H2O]+ 378.967860 166.8
[M+HCOO]- 440.968801 186.1
[M+CH3COO]- 454.984451 200.2
[M+Na-2H]- 416.945266 165.1
[M]+ 395.97005142 172.7
[M]- 395.97114858 172.7
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.