CID 54689008

Chembl421475

Structural Information

Molecular Formula
C24H21NO3S
SMILES
C1C(=C(C(=O)OC1(C2=CC=CC=C2)C3=CC=NC=C3)SCCC4=CC=CC=C4)O
InChI
InChI=1S/C24H21NO3S/c26-21-17-24(19-9-5-2-6-10-19,20-11-14-25-15-12-20)28-23(27)22(21)29-16-13-18-7-3-1-4-8-18/h1-12,14-15,26H,13,16-17H2
InChIKey
LZZVLMOAAXHUKF-UHFFFAOYSA-N
Compound name
4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-2-pyridin-4-yl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

403.1242 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.13148 196.5
[M+Na]+ 426.11342 203.2
[M-H]- 402.11692 206.6
[M+NH4]+ 421.15802 205.5
[M+K]+ 442.08736 197.3
[M+H-H2O]+ 386.12146 185.6
[M+HCOO]- 448.12240 209.6
[M+CH3COO]- 462.13805 205.2
[M+Na-2H]- 424.09887 199.0
[M]+ 403.12365 197.1
[M]- 403.12475 197.1
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