CID 154699729

Ns00117468

Structural Information

Molecular Formula
C18H13Cl3O9
SMILES
C1=C2C(=CC(=C1OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl)OC4=CC(=C(C=C4O2)Cl)Cl
InChI
InChI=1S/C18H13Cl3O9/c19-5-1-9-10(2-6(5)20)28-12-4-8(7(21)3-11(12)27-9)29-18-15(24)13(22)14(23)16(30-18)17(25)26/h1-4,13-16,18,22-24H,(H,25,26)/t13-,14-,15+,16-,18?/m0/s1
InChIKey
KAHALRUUUAHVDH-PDHYLSHYSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3,7,8-trichlorodibenzo-p-dioxin-2-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.96252 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.96980 198.2
[M+Na]+ 500.95174 212.1
[M+NH4]+ 495.99634 203.3
[M+K]+ 516.92568 208.0
[M-H]- 476.95524 202.8
[M+Na-2H]- 498.93719 197.9
[M]+ 477.96197 202.2
[M]- 477.96307 202.2
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.