CID 9964312

2-[2-oxopropyl]tetrahydro-2h-pyran-3,4,5-triol

Structural Information

Molecular Formula
C8H14O5
SMILES
CC(=O)C[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
InChI
InChI=1S/C8H14O5/c1-4(9)2-6-8(12)7(11)5(10)3-13-6/h5-8,10-12H,2-3H2,1H3/t5-,6+,7+,8+/m1/s1
InChIKey
NIFJEQGFAKTKFF-KVPKETBZSA-N
Compound name
1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

52
Patents

190.08412 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.09140 139.4
[M+Na]+ 213.07334 145.5
[M-H]- 189.07684 139.6
[M+NH4]+ 208.11794 155.9
[M+K]+ 229.04728 145.2
[M+H-H2O]+ 173.08138 134.6
[M+HCOO]- 235.08232 154.7
[M+CH3COO]- 249.09797 176.0
[M+Na-2H]- 211.05879 141.5
[M]+ 190.08357 136.8
[M]- 190.08467 136.8
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

No patent data available for this compound.