CID 446806

1ee1tt025n

Structural Information

Molecular Formula
C6H10O8S
SMILES
C1[C@@H]2[C@@H]([C@H](O1)[C@H]([C@H](O2)O)OS(=O)(=O)O)O
InChI
InChI=1S/C6H10O8S/c7-3-2-1-12-4(3)5(6(8)13-2)14-15(9,10)11/h2-8H,1H2,(H,9,10,11)/t2-,3+,4+,5-,6+/m1/s1
InChIKey
BBGPRYFPTZDJIZ-PHYPRBDBSA-N
Compound name
[(1R,3S,4R,5S,8S)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

137
Patents

242.00964 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.01692 141.4
[M+Na]+ 264.99886 148.8
[M-H]- 241.00236 141.8
[M+NH4]+ 260.04346 158.1
[M+K]+ 280.97280 149.9
[M+H-H2O]+ 225.00690 139.1
[M+HCOO]- 287.00784 150.6
[M+CH3COO]- 301.02349 179.4
[M+Na-2H]- 262.98431 147.7
[M]+ 242.00909 145.3
[M]- 242.01019 145.3
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