CID 54688997

Chembl123428

Structural Information

Molecular Formula
C24H26O3S
SMILES
C1CCC(C1)CC2(CC(=C(C(=O)O2)SCC3=CC=CC=C3)O)C4=CC=CC=C4
InChI
InChI=1S/C24H26O3S/c25-21-16-24(15-18-9-7-8-10-18,20-13-5-2-6-14-20)27-23(26)22(21)28-17-19-11-3-1-4-12-19/h1-6,11-14,18,25H,7-10,15-17H2
InChIKey
SCMUQNOETFIICT-UHFFFAOYSA-N
Compound name
5-benzylsulfanyl-2-(cyclopentylmethyl)-4-hydroxy-2-phenyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

394.16028 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.16756 195.1
[M+Na]+ 417.14950 200.0
[M-H]- 393.15300 206.3
[M+NH4]+ 412.19410 208.0
[M+K]+ 433.12344 194.9
[M+H-H2O]+ 377.15754 186.9
[M+HCOO]- 439.15848 207.8
[M+CH3COO]- 453.17413 204.0
[M+Na-2H]- 415.13495 193.2
[M]+ 394.15973 193.9
[M]- 394.16083 193.9
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.