CID 54688072

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

Structural Information

Molecular Formula
C25H30O4S
SMILES
CC1=CC(=C(C=C1)C(C)(C)C)SC2=C(CC(OC2=O)(C)CCC3=CC=C(C=C3)O)O
InChI
InChI=1S/C25H30O4S/c1-16-6-11-19(24(2,3)4)21(14-16)30-22-20(27)15-25(5,29-23(22)28)13-12-17-7-9-18(26)10-8-17/h6-11,14,26-27H,12-13,15H2,1-5H3
InChIKey
XISGGMQCEFVOHG-UHFFFAOYSA-N
Compound name
5-(2-tert-butyl-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

1
References

0
Patents

426.1865 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.19378 202.5
[M+Na]+ 449.17572 209.3
[M-H]- 425.17922 210.3
[M+NH4]+ 444.22032 212.8
[M+K]+ 465.14966 204.8
[M+H-H2O]+ 409.18376 194.7
[M+HCOO]- 471.18470 212.3
[M+CH3COO]- 485.20035 224.5
[M+Na-2H]- 447.16117 201.9
[M]+ 426.18595 206.4
[M]- 426.18705 206.4
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.