CID 21119841

6-chloro-6-deoxy-d-glucose

Structural Information

Molecular Formula
C6H11ClO5
SMILES
C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)Cl
InChI
InChI=1S/C6H11ClO5/c7-1-3(9)5(11)6(12)4(10)2-8/h2-6,9-12H,1H2/t3-,4+,5-,6-/m1/s1
InChIKey
ZHVNVPHMOCWHHO-JGWLITMVSA-N
Compound name
(2R,3S,4S,5S)-6-chloro-2,3,4,5-tetrahydroxyhexanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

31
Patents

198.0295 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.03678 137.6
[M+Na]+ 221.01872 143.2
[M-H]- 197.02222 132.5
[M+NH4]+ 216.06332 154.6
[M+K]+ 236.99266 141.0
[M+H-H2O]+ 181.02676 134.8
[M+HCOO]- 243.02770 148.6
[M+CH3COO]- 257.04335 173.9
[M+Na-2H]- 219.00417 137.5
[M]+ 198.02895 137.2
[M]- 198.03005 137.2
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

patents stripe