CID 444063

D-(+)-digitoxose

Structural Information

Molecular Formula
C6H12O4
SMILES
C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O)O)O
InChI
InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6+/m1/s1
InChIKey
FDWRIIDFYSUTDP-KAZBKCHUSA-N
Compound name
(2R,4R,5R,6R)-6-methyloxane-2,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

148.07356 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.08084 129.0
[M+Na]+ 171.06278 136.0
[M-H]- 147.06628 129.5
[M+NH4]+ 166.10738 147.4
[M+K]+ 187.03672 135.8
[M+H-H2O]+ 131.07082 124.7
[M+HCOO]- 193.07176 145.5
[M+CH3COO]- 207.08741 167.5
[M+Na-2H]- 169.04823 133.3
[M]+ 148.07301 125.5
[M]- 148.07411 125.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe