CID 54688993

Chembl124841

Structural Information

Molecular Formula
C23H26O3S
SMILES
CC(C)CCC1(CC(=C(C(=O)O1)SCC2=CC=CC=C2)O)C3=CC=CC=C3
InChI
InChI=1S/C23H26O3S/c1-17(2)13-14-23(19-11-7-4-8-12-19)15-20(24)21(22(25)26-23)27-16-18-9-5-3-6-10-18/h3-12,17,24H,13-16H2,1-2H3
InChIKey
KNQKXOCKUIICHY-UHFFFAOYSA-N
Compound name
5-benzylsulfanyl-4-hydroxy-2-(3-methylbutyl)-2-phenyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

382.16028 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.16756 192.0
[M+Na]+ 405.14950 197.2
[M-H]- 381.15300 200.2
[M+NH4]+ 400.19410 203.8
[M+K]+ 421.12344 192.7
[M+H-H2O]+ 365.15754 183.4
[M+HCOO]- 427.15848 204.4
[M+CH3COO]- 441.17413 215.8
[M+Na-2H]- 403.13495 191.9
[M]+ 382.15973 194.1
[M]- 382.16083 194.1
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.