CID 9548577

Shu 508

Structural Information

Molecular Formula
C7H14O5
SMILES
CC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O
InChI
InChI=1S/C7H14O5/c1-2-3-4(8)5(9)6(10)7(11)12-3/h3-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1
InChIKey
HIPAIKSXHJHWJX-PZRMXXKTSA-N
Compound name
(2S,3R,4S,5R,6R)-6-ethyloxane-2,3,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

788
References

64
Patents

178.08412 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.09140 136.8
[M+Na]+ 201.07334 143.7
[M-H]- 177.07684 136.0
[M+NH4]+ 196.11794 153.4
[M+K]+ 217.04728 142.9
[M+H-H2O]+ 161.08138 132.4
[M+HCOO]- 223.08232 151.6
[M+CH3COO]- 237.09797 171.9
[M+Na-2H]- 199.05879 139.4
[M]+ 178.08357 133.7
[M]- 178.08467 133.7
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