CID 54689013

Chembl124789

Structural Information

Molecular Formula
C28H28O3S
SMILES
CC(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C28H28O3S/c1-20(2)23-15-9-10-16-25(23)32-26-24(29)19-28(31-27(26)30,22-13-7-4-8-14-22)18-17-21-11-5-3-6-12-21/h3-16,20,29H,17-19H2,1-2H3
InChIKey
SVHJPDMNJXAKKG-UHFFFAOYSA-N
Compound name
4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

18
Patents

444.1759 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.18318 209.4
[M+Na]+ 467.16512 214.6
[M-H]- 443.16862 220.5
[M+NH4]+ 462.20972 218.2
[M+K]+ 483.13906 209.1
[M+H-H2O]+ 427.17316 199.0
[M+HCOO]- 489.17410 221.3
[M+CH3COO]- 503.18975 217.3
[M+Na-2H]- 465.15057 208.3
[M]+ 444.17535 210.7
[M]- 444.17645 210.7
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.