CID 54688073

3-(2-tert-butyl-5-methyl-phenylsulfanyl)-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-6-propyl-5,6-dihydro-pyran-2-one

Structural Information

Molecular Formula
C27H34O4S
SMILES
CCCC1(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/C27H34O4S/c1-6-14-27(15-13-19-8-10-20(28)11-9-19)17-22(29)24(25(30)31-27)32-23-16-18(2)7-12-21(23)26(3,4)5/h7-12,16,28-29H,6,13-15,17H2,1-5H3
InChIKey
DNEGLOBTKXICHY-UHFFFAOYSA-N
Compound name
5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.21777 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.22505 211.0
[M+Na]+ 477.20699 216.8
[M-H]- 453.21049 218.3
[M+NH4]+ 472.25159 220.1
[M+K]+ 493.18093 212.0
[M+H-H2O]+ 437.21503 202.8
[M+HCOO]- 499.21597 220.1
[M+CH3COO]- 513.23162 230.3
[M+Na-2H]- 475.19244 209.4
[M]+ 454.21722 215.5
[M]- 454.21832 215.5
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.