CID 54688998

Chembl333568

Structural Information

Molecular Formula
C25H28O3S
SMILES
C1CCC(C1)CC2(CC(=C(C(=O)O2)SCCC3=CC=CC=C3)O)C4=CC=CC=C4
InChI
InChI=1S/C25H28O3S/c26-22-18-25(17-20-11-7-8-12-20,21-13-5-2-6-14-21)28-24(27)23(22)29-16-15-19-9-3-1-4-10-19/h1-6,9-10,13-14,20,26H,7-8,11-12,15-18H2
InChIKey
VOZIWYDWVRAMSF-UHFFFAOYSA-N
Compound name
2-(cyclopentylmethyl)-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

408.1759 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.18318 199.3
[M+Na]+ 431.16512 203.7
[M-H]- 407.16862 210.2
[M+NH4]+ 426.20972 211.5
[M+K]+ 447.13906 198.4
[M+H-H2O]+ 391.17316 190.9
[M+HCOO]- 453.17410 211.6
[M+CH3COO]- 467.18975 207.8
[M+Na-2H]- 429.15057 196.9
[M]+ 408.17535 198.3
[M]- 408.17645 198.3
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.