CID 3681989

3-methyl-2,4,10-trioxatricyclo(3.3.1.1(3,7))decane-6,8,9-triol

Structural Information

Molecular Formula
C8H12O6
SMILES
CC12OC3C(C(O1)C(C(C3O)O2)O)O
InChI
InChI=1S/C8H12O6/c1-8-12-5-2(9)6(13-8)4(11)7(14-8)3(5)10/h2-7,9-11H,1H3
InChIKey
UIBHOQAZKKTTBH-UHFFFAOYSA-N
Compound name
3-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8,9-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

204.06339 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.070666 139.8
[M+Na]+ 227.052608 145.4
[M-H]- 203.056114 135.0
[M+NH4]+ 222.097213 160.7
[M+K]+ 243.026548 147.4
[M+H-H2O]+ 187.060650 135.6
[M+HCOO]- 249.061591 142.3
[M+CH3COO]- 263.077241 149.8
[M+Na-2H]- 225.038056 153.5
[M]+ 204.06284142 145.0
[M]- 204.06393858 145.0
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