CID 478349

Chembl1206758

Structural Information

Molecular Formula
C21H24O8S2
SMILES
CC1(CC2(CC(C3=C2C=C(C=C3)OS(=O)(=O)O)(C)C)C4=C1C=CC(=C4)OS(=O)(=O)O)C
InChI
InChI=1S/C21H24O8S2/c1-19(2)11-21(17-9-13(5-7-15(17)19)28-30(22,23)24)12-20(3,4)16-8-6-14(10-18(16)21)29-31(25,26)27/h5-10H,11-12H2,1-4H3,(H,22,23,24)(H,25,26,27)
InChIKey
KDSVCEVNYWAYOL-UHFFFAOYSA-N
Compound name
(1,1,1',1'-tetramethyl-5'-sulfooxy-3,3'-spirobi[2H-indene]-5-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.09125 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.09853 205.0
[M+Na]+ 491.08047 214.8
[M-H]- 467.08397 209.3
[M+NH4]+ 486.12507 224.2
[M+K]+ 507.05441 211.6
[M+H-H2O]+ 451.08851 204.5
[M+HCOO]- 513.08945 210.8
[M+CH3COO]- 527.10510 222.3
[M+Na-2H]- 489.06592 214.3
[M]+ 468.09070 215.9
[M]- 468.09180 215.9
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

No patent data available for this compound.