CID 54688479

263842-91-7

Structural Information

Molecular Formula
C36H42O7S2
SMILES
CC1=CC(=C(C=C1OS(=O)(=O)C2=CC=CC=C2)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=C(C=C4)O)C5CCCCC5)O
InChI
InChI=1S/C36H42O7S2/c1-24-21-32(29(35(2,3)4)22-31(24)43-45(40,41)28-13-9-6-10-14-28)44-33-30(38)23-36(42-34(33)39,26-11-7-5-8-12-26)20-19-25-15-17-27(37)18-16-25/h6,9-10,13-18,21-22,26,37-38H,5,7-8,11-12,19-20,23H2,1-4H3
InChIKey
GQRIIZJPHRQRBK-UHFFFAOYSA-N
Compound name
[5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

650.2372 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.24448 250.3
[M+Na]+ 673.22642 251.2
[M-H]- 649.22992 260.2
[M+NH4]+ 668.27102 249.5
[M+K]+ 689.20036 247.2
[M+H-H2O]+ 633.23446 239.5
[M+HCOO]- 695.23540 249.5
[M+CH3COO]- 709.25105 260.4
[M+Na-2H]- 671.21187 249.9
[M]+ 650.23665 251.6
[M]- 650.23775 251.6
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.