CID 154699675

Ns00117420

Structural Information

Molecular Formula
C13H13IO8
SMILES
C1=CC(=CC(=C1)I)C(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C13H13IO8/c14-6-3-1-2-5(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
IFVFOZXNBDJIJC-XFVPOMSTSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3-iodobenzoyl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
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]+ 424.972776 183.0
[M+Na]+ 446.954718 181.3
[M-H]- 422.958224 178.2
[M+NH4]+ 441.999323 188.4
[M+K]+ 462.928658 186.6
[M+H-H2O]+ 406.962760 172.4
[M+HCOO]- 468.963701 191.0
[M+CH3COO]- 482.979351 205.1
[M+Na-2H]- 444.940166 169.6
[M]+ 423.96495142 178.9
[M]- 423.96604858 178.9
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.