CID 54689011

Chembl339426

Structural Information

Molecular Formula
C26H24O3S
SMILES
CC1=CC=CC=C1SC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C26H24O3S/c1-19-10-8-9-15-23(19)30-24-22(27)18-26(29-25(24)28,21-13-6-3-7-14-21)17-16-20-11-4-2-5-12-20/h2-15,27H,16-18H2,1H3
InChIKey
DWDURBDNEXUAJU-UHFFFAOYSA-N
Compound name
4-hydroxy-5-(2-methylphenyl)sulfanyl-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

416.14462 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.15190 201.3
[M+Na]+ 439.13384 207.9
[M-H]- 415.13734 212.8
[M+NH4]+ 434.17844 211.4
[M+K]+ 455.10778 202.0
[M+H-H2O]+ 399.14188 191.0
[M+HCOO]- 461.14282 215.0
[M+CH3COO]- 475.15847 210.1
[M+Na-2H]- 437.11929 202.1
[M]+ 416.14407 202.5
[M]- 416.14517 202.5
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.