CID 54687978

Chembl341237

Structural Information

Molecular Formula
C28H26O3S
SMILES
C1CCC(C1)C2=CC=CC=C2SC3=C(CC(OC3=O)(C4=CC=CC=C4)C5=CC=CC=C5)O
InChI
InChI=1S/C28H26O3S/c29-24-19-28(21-13-3-1-4-14-21,22-15-5-2-6-16-22)31-27(30)26(24)32-25-18-10-9-17-23(25)20-11-7-8-12-20/h1-6,9-10,13-18,20,29H,7-8,11-12,19H2
InChIKey
SXOUXXZNSNWCAC-UHFFFAOYSA-N
Compound name
5-(2-cyclopentylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.16028 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.16756 207.8
[M+Na]+ 465.14950 213.2
[M-H]- 441.15300 222.0
[M+NH4]+ 460.19410 218.2
[M+K]+ 481.12344 207.2
[M+H-H2O]+ 425.15754 198.2
[M+HCOO]- 487.15848 220.4
[M+CH3COO]- 501.17413 216.1
[M+Na-2H]- 463.13495 205.2
[M]+ 442.15973 205.5
[M]- 442.16083 205.5
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.