CID 478348

Chembl1206659

Structural Information

Molecular Formula
C21H24O16S4
SMILES
CC1(CC2(CC(C3=CC(=C(C=C32)OS(=O)(=O)O)OS(=O)(=O)O)(C)C)C4=CC(=C(C=C41)OS(=O)(=O)O)OS(=O)(=O)O)C
InChI
InChI=1S/C21H24O16S4/c1-19(2)9-21(13-7-17(36-40(28,29)30)15(5-11(13)19)34-38(22,23)24)10-20(3,4)12-6-16(35-39(25,26)27)18(8-14(12)21)37-41(31,32)33/h5-8H,9-10H2,1-4H3,(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)
InChIKey
KABGKBROZNXJSN-UHFFFAOYSA-N
Compound name
(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

659.9947 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.00198 179.8
[M+Na]+ 682.98392 193.6
[M-H]- 658.98742 183.9
[M+NH4]+ 678.02852 186.1
[M+K]+ 698.95786 182.9
[M+H-H2O]+ 642.99196 171.8
[M+HCOO]- 704.99290 189.0
[M+CH3COO]- 719.00855 245.8
[M+Na-2H]- 680.96937 192.8
[M]+ 659.99415 199.0
[M]- 659.99525 199.0
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.