CID 82372

[2,2'-bibenzo[b]thiophene]-3,3'-diol, 6,6'-diethoxy-, bis(hydrogen sulfate), disodium salt

Structural Information

Molecular Formula
C20H18O10S4
SMILES
CCOC1=CC2=C(C=C1)C(=C(S2)C3=C(C4=C(S3)C=C(C=C4)OCC)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C20H18O10S4/c1-3-27-11-5-7-13-15(9-11)31-19(17(13)29-33(21,22)23)20-18(30-34(24,25)26)14-8-6-12(28-4-2)10-16(14)32-20/h5-10H,3-4H2,1-2H3,(H,21,22,23)(H,24,25,26)
InChIKey
LWIBJTRLGQMGLB-UHFFFAOYSA-N
Compound name
[6-ethoxy-2-(6-ethoxy-3-sulfooxy-1-benzothiophen-2-yl)-1-benzothiophen-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

10
Patents

545.9783 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.98558 227.4
[M+Na]+ 568.96752 235.9
[M-H]- 544.97102 231.3
[M+NH4]+ 564.01212 236.4
[M+K]+ 584.94146 230.0
[M+H-H2O]+ 528.97556 224.8
[M+HCOO]- 590.97650 229.0
[M+CH3COO]- 604.99215 232.9
[M+Na-2H]- 566.95297 235.2
[M]+ 545.97775 239.8
[M]- 545.97885 239.8
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.