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

literature stripe

Patent stripe

patents stripe