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 183.0
[M+Na]+ 446.95472 181.3
[M-H]- 422.95822 178.2
[M+NH4]+ 441.99932 188.4
[M+K]+ 462.92866 186.6
[M+H-H2O]+ 406.96276 172.4
[M+HCOO]- 468.96370 191.0
[M+CH3COO]- 482.97935 205.1
[M+Na-2H]- 444.94017 169.6
[M]+ 423.96495 178.9
[M]- 423.96605 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.