CID 478350

Chembl1206658

Structural Information

Molecular Formula
C21H20Br4O16S4
SMILES
CC1(CC2(CC(C3=C2C(=C(C(=C3Br)OS(=O)(=O)O)OS(=O)(=O)O)Br)(C)C)C4=C1C(=C(C(=C4Br)OS(=O)(=O)O)OS(=O)(=O)O)Br)C
InChI
InChI=1S/C21H20Br4O16S4/c1-19(2)5-21(9-7(19)11(22)15(38-42(26,27)28)17(13(9)24)40-44(32,33)34)6-20(3,4)8-10(21)14(25)18(41-45(35,36)37)16(12(8)23)39-43(29,30)31/h5-6H2,1-4H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)
InChIKey
WYOZXPRSNDIGSB-UHFFFAOYSA-N
Compound name
(4,4',7,7'-tetrabromo-1,1,1',1'-tetramethyl-5',6,6'-trisulfooxy-3,3'-spirobi[2H-indene]-5-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

971.6368 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 972.64408 276.2
[M+Na]+ 994.62602 280.8
[M-H]- 970.62952 277.7
[M+NH4]+ 989.67062 278.2
[M+K]+ 1010.6000 276.6
[M+H-H2O]+ 954.63406 273.8
[M+HCOO]- 1016.6350 279.0
[M+CH3COO]- 1030.6507 258.5
[M+Na-2H]- 992.61147 280.9
[M]+ 971.63625 281.7
[M]- 971.63735 281.7
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.