CID 54688987

Chembl123561

Structural Information

Molecular Formula

C₂₂H₂₄O₃S

SMILES

CCCCC1(CC(=C(C(=O)O1)SCC2=CC=CC=C2)O)C3=CC=CC=C3

InChI

InChI=1S/C22H24O3S/c1-2-3-14-22(18-12-8-5-9-13-18)15-19(23)20(21(24)25-22)26-16-17-10-6-4-7-11-17/h4-13,23H,2-3,14-16H2,1H3

InChIKey

XBBGCOGMPITCSJ-UHFFFAOYSA-N

Compound name

5-benzylsulfanyl-2-butyl-4-hydroxy-2-phenyl-3H-pyran-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
Patents: 368.14462 Da
Monoisotopic Mass: 5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe