CID 478342

Chembl62901

Structural Information

Molecular Formula
C21H22I2O2
SMILES
CC1(CC2(CC(C3=CC(=C(C=C32)O)I)(C)C)C4=CC(=C(C=C41)I)O)C
InChI
InChI=1S/C21H22I2O2/c1-19(2)9-21(13-7-17(24)15(22)5-11(13)19)10-20(3,4)12-6-16(23)18(25)8-14(12)21/h5-8,24-25H,9-10H2,1-4H3
InChIKey
WAPOQQAKVDHZNM-UHFFFAOYSA-N
Compound name
6,6'-diiodo-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

559.97095 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.97823 177.1
[M+Na]+ 582.96017 174.6
[M-H]- 558.96367 171.1
[M+NH4]+ 578.00477 190.3
[M+K]+ 598.93411 179.9
[M+H-H2O]+ 542.96821 167.2
[M+HCOO]- 604.96915 183.8
[M+CH3COO]- 618.98480 180.5
[M+Na-2H]- 580.94562 163.0
[M]+ 559.97040 173.8
[M]- 559.97150 173.8
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