CID 54687972

Chembl122565

Structural Information

Molecular Formula
C23H26O3S
SMILES
CCCCC1(CC(=C(C(=O)O1)SCCC2=CC=CC=C2)O)C3=CC=CC=C3
InChI
InChI=1S/C23H26O3S/c1-2-3-15-23(19-12-8-5-9-13-19)17-20(24)21(22(25)26-23)27-16-14-18-10-6-4-7-11-18/h4-13,24H,2-3,14-17H2,1H3
InChIKey
QDQJTYMPFRVUGZ-UHFFFAOYSA-N
Compound name
2-butyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

382.16028 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.16756 191.9
[M+Na]+ 405.14950 197.5
[M-H]- 381.15300 200.1
[M+NH4]+ 400.19410 203.9
[M+K]+ 421.12344 192.4
[M+H-H2O]+ 365.15754 183.1
[M+HCOO]- 427.15848 205.4
[M+CH3COO]- 441.17413 214.9
[M+Na-2H]- 403.13495 192.8
[M]+ 382.15973 194.6
[M]- 382.16083 194.6
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.