CID 3084947

Treburon

Structural Information

Molecular Formula
C8H14O10S
SMILES
COC1C(C(C(C(O1)C(=O)OC)O)O)OS(=O)(=O)O
InChI
InChI=1S/C8H14O10S/c1-15-7(11)5-3(9)4(10)6(8(16-2)17-5)18-19(12,13)14/h3-6,8-10H,1-2H3,(H,12,13,14)
InChIKey
JLYIJXURSRVSOT-UHFFFAOYSA-N
Compound name
methyl 3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

302.03076 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.03804 154.8
[M+Na]+ 325.01998 160.5
[M-H]- 301.02348 154.9
[M+NH4]+ 320.06458 166.6
[M+K]+ 340.99392 161.8
[M+H-H2O]+ 285.02802 149.7
[M+HCOO]- 347.02896 164.7
[M+CH3COO]- 361.04461 191.8
[M+Na-2H]- 323.00543 156.7
[M]+ 302.03021 160.1
[M]- 302.03131 160.1
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