CID 64960

1,5-anhydro-d-glucitol

Structural Information

Molecular Formula
C6H12O5
SMILES
C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1
InChIKey
MPCAJMNYNOGXPB-SLPGGIOYSA-N
Compound name
(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1321
References

24956
Patents

164.06847 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.075746 132.4
[M+Na]+ 187.057688 138.8
[M-H]- 163.061194 131.4
[M+NH4]+ 182.102293 149.3
[M+K]+ 203.031628 138.2
[M+H-H2O]+ 147.065730 128.0
[M+HCOO]- 209.066671 147.6
[M+CH3COO]- 223.082321 167.5
[M+Na-2H]- 185.043136 136.2
[M]+ 164.06792142 128.6
[M]- 164.06901858 128.6
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

patents stripe