CID 99468

2,5-o-methylene-d-mannitol

Structural Information

Molecular Formula
C7H14O6
SMILES
C1O[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)CO
InChI
InChI=1S/C7H14O6/c8-1-4-6(10)7(11)5(2-9)13-3-12-4/h4-11H,1-3H2/t4-,5-,6-,7-/m1/s1
InChIKey
DBGKIDGPXZLFEC-DBRKOABJSA-N
Compound name
(4R,5S,6S,7R)-4,7-bis(hydroxymethyl)-1,3-dioxepane-5,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

194.07904 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.08632 134.3
[M+Na]+ 217.06826 137.7
[M-H]- 193.07176 134.9
[M+NH4]+ 212.11286 147.3
[M+K]+ 233.04220 143.6
[M+H-H2O]+ 177.07630 129.4
[M+HCOO]- 239.07724 147.9
[M+CH3COO]- 253.09289 175.4
[M+Na-2H]- 215.05371 138.5
[M]+ 194.07849 129.7
[M]- 194.07959 129.7
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