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

literature stripe

Patent stripe

patents stripe