CID 16698649

Dtxsid1048966

Structural Information

Molecular Formula
C12H14Al8O35S8
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COS(=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/C12H22O35S8.8Al/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18;;;;;;;;/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;;;;;;/q;8*+1/p-8/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;;;;;/m1......../s1
InChIKey
MPCLXZPBHKCSSN-QRDGSJRXSA-F
Compound name
None
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1517
References

0
Patents

1189.5604 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1190.567676 179.6
[M+Na]+ 1212.549618 188.6
[M-H]- 1188.553124 184.6
[M+NH4]+ 1207.594223 184.7
[M+K]+ 1228.523558 178.6
[M+H-H2O]+ 1172.557660 182.0
[M+HCOO]- 1234.558601 187.7
[M+CH3COO]- 1248.574251 191.9
[M+Na-2H]- 1210.535066 200.2
[M]+ 1189.55985142 190.8
[M]- 1189.56094858 190.8
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.