CID 16685690

Chembl2367706

Structural Information

Molecular Formula
C11H12Al8O35S8
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[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])COS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al]
InChI
InChI=1S/C11H20O35S8.8Al/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);;;;;;;;/q;8*+1/p-8/t3-,4-,5+,6-,7+,8+,9+,10-,11-;;;;;;;;/m1......../s1
InChIKey
IVUKQNAPCGDUQI-FTFHZTJFSA-F
Compound name
None
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

6771
Patents

1175.5448 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1176.5521 177.9
[M+Na]+ 1198.5340 187.0
[M-H]- 1174.5375 182.9
[M+NH4]+ 1193.5786 183.1
[M+K]+ 1214.5080 177.0
[M+H-H2O]+ 1158.5421 180.4
[M+HCOO]- 1220.5430 186.1
[M+CH3COO]- 1234.5587 190.3
[M+Na-2H]- 1196.5195 198.4
[M]+ 1175.5443 189.1
[M]- 1175.5453 189.1
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

No patent data available for this compound.