CID 54688035

Chembl126157

Structural Information

Molecular Formula
C25H28O3S
SMILES
C1CCC(CC1)CC2(CC(=C(C(=O)O2)SCC3=CC=CC=C3)O)C4=CC=CC=C4
InChI
InChI=1S/C25H28O3S/c26-22-17-25(21-14-8-3-9-15-21,16-19-10-4-1-5-11-19)28-24(27)23(22)29-18-20-12-6-2-7-13-20/h2-3,6-9,12-15,19,26H,1,4-5,10-11,16-18H2
InChIKey
ZXXZDDBRZFFDDH-UHFFFAOYSA-N
Compound name
5-benzylsulfanyl-2-(cyclohexylmethyl)-4-hydroxy-2-phenyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.1759 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.18318 198.7
[M+Na]+ 431.16512 201.8
[M-H]- 407.16862 208.8
[M+NH4]+ 426.20972 208.7
[M+K]+ 447.13906 196.7
[M+H-H2O]+ 391.17316 188.7
[M+HCOO]- 453.17410 208.6
[M+CH3COO]- 467.18975 206.1
[M+Na-2H]- 429.15057 198.1
[M]+ 408.17535 195.2
[M]- 408.17645 195.2
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.