CID 478343

Chembl65504

Structural Information

Molecular Formula
C21H20Br4O4
SMILES
CC1(CC2(CC(C3=C2C(=C(C(=C3Br)O)O)Br)(C)C)C4=C1C(=C(C(=C4Br)O)O)Br)C
InChI
InChI=1S/C21H20Br4O4/c1-19(2)5-21(9-7(19)11(22)15(26)17(28)13(9)24)6-20(3,4)8-10(21)14(25)18(29)16(27)12(8)23/h26-29H,5-6H2,1-4H3
InChIKey
SCVDYKNGBCEKLQ-UHFFFAOYSA-N
Compound name
4,4',7,7'-tetrabromo-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5',6,6'-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

651.8095 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.81678 185.4
[M+Na]+ 674.79872 191.0
[M-H]- 650.80222 189.2
[M+NH4]+ 669.84332 195.6
[M+K]+ 690.77266 179.5
[M+H-H2O]+ 634.80676 203.7
[M+HCOO]- 696.80770 187.1
[M+CH3COO]- 710.82335 190.6
[M+Na-2H]- 672.78417 183.7
[M]+ 651.80895 223.8
[M]- 651.81005 223.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe