CID 511906

P-chlorophenyl 4,6-di-chloro-4,6-dideoxy-.beta.-d-galactopyranoside

Structural Information

Molecular Formula
C12H13Cl3O4
SMILES
C1=CC(=CC=C1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CCl)Cl)O)O)Cl
InChI
InChI=1S/C12H13Cl3O4/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-12,16-17H,5H2/t8-,9+,10+,11-,12-/m1/s1
InChIKey
APROGNRWTMUSTH-YBXAARCKSA-N
Compound name
(2S,3R,4R,5R,6R)-5-chloro-6-(chloromethyl)-2-(4-chlorophenoxy)oxane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.98795 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.99523 164.2
[M+Na]+ 348.97717 173.1
[M-H]- 324.98067 167.5
[M+NH4]+ 344.02177 177.7
[M+K]+ 364.95111 168.4
[M+H-H2O]+ 308.98521 160.6
[M+HCOO]- 370.98615 167.0
[M+CH3COO]- 385.00180 199.8
[M+Na-2H]- 346.96262 165.0
[M]+ 325.98740 166.7
[M]- 325.98850 166.7
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.