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 177.2
[M+Na]+ 418.95982 176.1
[M-H]- 394.96332 172.4
[M+NH4]+ 414.00442 183.9
[M+K]+ 434.93376 180.8
[M+H-H2O]+ 378.96786 166.8
[M+HCOO]- 440.96880 186.1
[M+CH3COO]- 454.98445 200.2
[M+Na-2H]- 416.94527 165.1
[M]+ 395.97005 172.7
[M]- 395.97115 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.