CID 54688052

Chembl37668

Structural Information

Molecular Formula
C25H30O5S
SMILES
CC1=CC(=C(C=C1O)C(C)(C)C)SC2=C(CC(OC2=O)(C)CCC3=CC=C(C=C3)O)O
InChI
InChI=1S/C25H30O5S/c1-15-12-21(18(13-19(15)27)24(2,3)4)31-22-20(28)14-25(5,30-23(22)29)11-10-16-6-8-17(26)9-7-16/h6-9,12-13,26-28H,10-11,14H2,1-5H3
InChIKey
LKFZXNVETIYHNY-UHFFFAOYSA-N
Compound name
5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

442.1814 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.18868 205.5
[M+Na]+ 465.17062 212.2
[M-H]- 441.17412 212.1
[M+NH4]+ 460.21522 214.5
[M+K]+ 481.14456 207.8
[M+H-H2O]+ 425.17866 198.0
[M+HCOO]- 487.17960 213.8
[M+CH3COO]- 501.19525 226.0
[M+Na-2H]- 463.15607 204.3
[M]+ 442.18085 209.5
[M]- 442.18195 209.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.