CID 54688470

263842-83-7

Structural Information

Molecular Formula
C33H37FO7S2
SMILES
CC1=CC(=C(C=C1OS(=O)(=O)C2=CC=C(C=C2)F)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=C(C=C4)O)C(C)C)O
InChI
InChI=1S/C33H37FO7S2/c1-20(2)33(16-15-22-7-11-24(35)12-8-22)19-27(36)30(31(37)40-33)42-29-17-21(3)28(18-26(29)32(4,5)6)41-43(38,39)25-13-9-23(34)10-14-25/h7-14,17-18,20,35-36H,15-16,19H2,1-6H3
InChIKey
LLXDQORTDWGKGP-UHFFFAOYSA-N
Compound name
[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

628.1965 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.20378 243.6
[M+Na]+ 651.18572 247.6
[M-H]- 627.18922 251.1
[M+NH4]+ 646.23032 244.6
[M+K]+ 667.15966 243.5
[M+H-H2O]+ 611.19376 233.3
[M+HCOO]- 673.19470 244.2
[M+CH3COO]- 687.21035 259.1
[M+Na-2H]- 649.17117 242.6
[M]+ 628.19595 249.6
[M]- 628.19705 249.6
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.