CID 14865247

Trimethyllevoglucosan

Structural Information

Molecular Formula
C9H16O5
SMILES
CO[C@@H]1[C@H]2CO[C@H](O2)[C@@H]([C@H]1OC)OC
InChI
InChI=1S/C9H16O5/c1-10-6-5-4-13-9(14-5)8(12-3)7(6)11-2/h5-9H,4H2,1-3H3/t5-,6-,7+,8-,9-/m1/s1
InChIKey
ZZSLTIGBKYUBSG-SYHAXYEDSA-N
Compound name
(1R,2R,3S,4R,5R)-2,3,4-trimethoxy-6,8-dioxabicyclo[3.2.1]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

204.09978 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.107056 140.3
[M+Na]+ 227.088998 147.9
[M-H]- 203.092504 144.5
[M+NH4]+ 222.133603 160.7
[M+K]+ 243.062938 150.5
[M+H-H2O]+ 187.097040 136.3
[M+HCOO]- 249.097981 158.6
[M+CH3COO]- 263.113631 185.4
[M+Na-2H]- 225.074446 146.6
[M]+ 204.09923142 145.7
[M]- 204.10032858 145.7
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

patents stripe