CID 14559021

Trichloroethyl beta-d-glucoside

Structural Information

Molecular Formula
C8H13Cl3O6
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC(Cl)(Cl)Cl)O)O)O)O
InChI
InChI=1S/C8H13Cl3O6/c9-8(10,11)2-16-7-6(15)5(14)4(13)3(1-12)17-7/h3-7,12-15H,1-2H2/t3-,4-,5+,6-,7-/m1/s1
InChIKey
JMIZQJXRDKPSKP-XUUWZHRGSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2,2,2-trichloroethoxy)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

309.97778 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.98506 155.3
[M+Na]+ 332.96700 162.8
[M-H]- 308.97050 153.4
[M+NH4]+ 328.01160 168.2
[M+K]+ 348.94094 159.2
[M+H-H2O]+ 292.97504 154.3
[M+HCOO]- 354.97598 154.3
[M+CH3COO]- 368.99163 191.1
[M+Na-2H]- 330.95245 157.2
[M]+ 309.97723 156.6
[M]- 309.97833 156.6
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.