CID 5312151

Pd065508

Structural Information

Molecular Formula
C11H20O35S8
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C11H20O35S8/c12-47(13,14)36-1-3-4(41-49(18,19)20)5(42-50(21,22)23)6(43-51(24,25)26)9(38-3)39-11(2-37-48(15,16)17)8(45-53(30,31)32)7(44-52(27,28)29)10(40-11)46-54(33,34)35/h3-10H,1-2H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)/t3-,4-,5+,6-,7+,8+,9+,10-,11-/m1/s1
InChIKey
DOSTXGNEHLRCCN-GQRKCPRYSA-N
Compound name
[(2R,3S,4S,5R)-2,4-disulfooxy-5-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxolan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

456
References

5056
Patents

967.75507 Da
Monoisotopic Mass

-8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 968.762346 181.6
[M+Na]+ 990.744288 190.3
[M-H]- 966.747794 186.4
[M+NH4]+ 985.788893 186.7
[M+K]+ 1006.718228 183.1
[M+H-H2O]+ 950.752330 183.8
[M+HCOO]- 1012.753271 189.5
[M+CH3COO]- 1026.768921 193.6
[M+Na-2H]- 988.729736 200.4
[M]+ 967.75452142 192.5
[M]- 967.75561858 192.5
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