CID 54689002

Chembl421622

Structural Information

Molecular Formula
C26H24O3S
SMILES
C1C(=C(C(=O)OC1(CCC2=CC=CC=C2)C3=CC=CC=C3)SCC4=CC=CC=C4)O
InChI
InChI=1S/C26H24O3S/c27-23-18-26(22-14-8-3-9-15-22,17-16-20-10-4-1-5-11-20)29-25(28)24(23)30-19-21-12-6-2-7-13-21/h1-15,27H,16-19H2
InChIKey
KNTKFDXNGJKCGE-UHFFFAOYSA-N
Compound name
5-benzylsulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

416.14462 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.15190 201.2
[M+Na]+ 439.13384 207.0
[M-H]- 415.13734 212.3
[M+NH4]+ 434.17844 211.1
[M+K]+ 455.10778 201.1
[M+H-H2O]+ 399.14188 190.9
[M+HCOO]- 461.14282 215.0
[M+CH3COO]- 475.15847 209.8
[M+Na-2H]- 437.11929 202.8
[M]+ 416.14407 202.0
[M]- 416.14517 202.0
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