CID 54689010

Chembl124672

Structural Information

Molecular Formula
C25H22O4S
SMILES
C1C(=C(C(=O)OC1(COC2=CC=CC=C2)C3=CC=CC=C3)SCC4=CC=CC=C4)O
InChI
InChI=1S/C25H22O4S/c26-22-16-25(20-12-6-2-7-13-20,18-28-21-14-8-3-9-15-21)29-24(27)23(22)30-17-19-10-4-1-5-11-19/h1-15,26H,16-18H2
InChIKey
DXJOLJKAZMNKNK-UHFFFAOYSA-N
Compound name
5-benzylsulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

418.12387 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13115 200.4
[M+Na]+ 441.11309 206.3
[M-H]- 417.11659 211.7
[M+NH4]+ 436.15769 210.0
[M+K]+ 457.08703 201.3
[M+H-H2O]+ 401.12113 190.0
[M+HCOO]- 463.12207 214.6
[M+CH3COO]- 477.13772 209.1
[M+Na-2H]- 439.09854 202.6
[M]+ 418.12332 202.2
[M]- 418.12442 202.2
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.