CID 54718230

Chembl363613

Structural Information

Molecular Formula
C24H20O4S
SMILES
C1C(=C(C(=O)OC1(COC2=CC=CC=C2)C3=CC=CC=C3)SC4=CC=CC=C4)O
InChI
InChI=1S/C24H20O4S/c25-21-16-24(18-10-4-1-5-11-18,17-27-19-12-6-2-7-13-19)28-23(26)22(21)29-20-14-8-3-9-15-20/h1-15,25H,16-17H2
InChIKey
PRXVSLXFDBFFNQ-UHFFFAOYSA-N
Compound name
4-hydroxy-2-(phenoxymethyl)-2-phenyl-5-phenylsulfanyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.10822 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11550 196.2
[M+Na]+ 427.09744 202.6
[M-H]- 403.10094 207.7
[M+NH4]+ 422.14204 206.4
[M+K]+ 443.07138 197.8
[M+H-H2O]+ 387.10548 186.0
[M+HCOO]- 449.10642 210.8
[M+CH3COO]- 463.12207 205.4
[M+Na-2H]- 425.08289 198.9
[M]+ 404.10767 197.8
[M]- 404.10877 197.8
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.