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

56
Patents

190.08412 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.091396 139.4
[M+Na]+ 213.073338 145.5
[M-H]- 189.076844 139.6
[M+NH4]+ 208.117943 155.9
[M+K]+ 229.047278 145.2
[M+H-H2O]+ 173.081380 134.6
[M+HCOO]- 235.082321 154.7
[M+CH3COO]- 249.097971 176.0
[M+Na-2H]- 211.058786 141.5
[M]+ 190.08357142 136.8
[M]- 190.08466858 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

literature stripe

Patent stripe

patents stripe