CID 54684568

Chembl125097

Structural Information

Molecular Formula
C23H26O3S
SMILES
CCCCCC1(CC(=C(C(=O)O1)SCC2=CC=CC=C2)O)C3=CC=CC=C3
InChI
InChI=1S/C23H26O3S/c1-2-3-10-15-23(19-13-8-5-9-14-19)16-20(24)21(22(25)26-23)27-17-18-11-6-4-7-12-18/h4-9,11-14,24H,2-3,10,15-17H2,1H3
InChIKey
IHOZELLTVXJJDI-UHFFFAOYSA-N
Compound name
5-benzylsulfanyl-4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
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

literature stripe

Patent stripe

patents stripe