CID 54683873

Chembl125639

Structural Information

Molecular Formula
C22H24O3S
SMILES
CCCC1(CC(=C(C(=O)O1)SCCC2=CC=CC=C2)O)C3=CC=CC=C3
InChI
InChI=1S/C22H24O3S/c1-2-14-22(18-11-7-4-8-12-18)16-19(23)20(21(24)25-22)26-15-13-17-9-5-3-6-10-17/h3-12,23H,2,13-16H2,1H3
InChIKey
OZZRXOYPHSBIEH-UHFFFAOYSA-N
Compound name
4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-2-propyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

368.14462 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.15190 187.6
[M+Na]+ 391.13384 193.7
[M-H]- 367.13734 196.1
[M+NH4]+ 386.17844 200.2
[M+K]+ 407.10778 188.8
[M+H-H2O]+ 351.14188 179.1
[M+HCOO]- 413.14282 201.5
[M+CH3COO]- 427.15847 212.0
[M+Na-2H]- 389.11929 189.1
[M]+ 368.14407 190.0
[M]- 368.14517 190.0
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