CID 82372

10126-87-1

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 222.0
[M+Na]+ 568.96752 229.8
[M+NH4]+ 564.01212 225.9
[M+K]+ 584.94146 223.2
[M-H]- 544.97102 221.5
[M+Na-2H]- 566.95297 223.3
[M]+ 545.97775 224.6
[M]- 545.97885 224.6
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.