CID 54688074

2-butyl-5-(2-tert-butyl-5-methyl-phenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3h-pyran-6-one

Structural Information

Molecular Formula
C28H36O4S
SMILES
CCCCC1(CC(=C(C(=O)O1)SC2=C(C=CC(=C2)C)C(C)(C)C)O)CCC3=CC=C(C=C3)O
InChI
InChI=1S/C28H36O4S/c1-6-7-15-28(16-14-20-9-11-21(29)12-10-20)18-23(30)25(26(31)32-28)33-24-17-19(2)8-13-22(24)27(3,4)5/h8-13,17,29-30H,6-7,14-16,18H2,1-5H3
InChIKey
LEOBTNQSOWZKRL-UHFFFAOYSA-N
Compound name
2-butyl-5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.23343 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.24071 215.2
[M+Na]+ 491.22265 220.6
[M-H]- 467.22615 222.3
[M+NH4]+ 486.26725 223.7
[M+K]+ 507.19659 215.5
[M+H-H2O]+ 451.23069 206.8
[M+HCOO]- 513.23163 223.9
[M+CH3COO]- 527.24728 233.2
[M+Na-2H]- 489.20810 213.2
[M]+ 468.23288 220.0
[M]- 468.23398 220.0
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.