CID 106785

67763-23-9

Structural Information

Molecular Formula
C27H30O5S
SMILES
CC1=CC(=CC(=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C=C(C=C4C)O)C(C)C)C(C)C)O
InChI
InChI=1S/C27H30O5S/c1-15(2)21-13-19(28)11-17(5)25(21)27(23-9-7-8-10-24(23)33(30,31)32-27)26-18(6)12-20(29)14-22(26)16(3)4/h7-16,28-29H,1-6H3
InChIKey
LQHVMDMLAXRPAD-UHFFFAOYSA-N
Compound name
4-[3-(4-hydroxy-2-methyl-6-propan-2-ylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methyl-5-propan-2-ylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.1814 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.18868 208.2
[M+Na]+ 489.17062 221.9
[M+NH4]+ 484.21522 217.3
[M+K]+ 505.14456 212.1
[M-H]- 465.17412 214.1
[M+Na-2H]- 487.15607 216.0
[M]+ 466.18085 212.8
[M]- 466.18195 212.8
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.