CID 58584311

3-dehydrolevoglucosan

Structural Information

Molecular Formula
C6H8O5
SMILES
C1[C@@H]2[C@H](C(=O)[C@H]([C@H](O1)O2)O)O
InChI
InChI=1S/C6H8O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-3,5-7,9H,1H2/t2-,3-,5-,6-/m1/s1
InChIKey
METXFULYFGSWDE-MNEPWGMJSA-N
Compound name
(1R,2R,4S,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

160.03717 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.044446 126.2
[M+Na]+ 183.026388 134.5
[M-H]- 159.029894 128.2
[M+NH4]+ 178.070993 146.8
[M+K]+ 199.000328 135.3
[M+H-H2O]+ 143.034430 123.1
[M+HCOO]- 205.035371 142.6
[M+CH3COO]- 219.051021 170.8
[M+Na-2H]- 181.011836 133.2
[M]+ 160.03662142 126.2
[M]- 160.03771858 126.2
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