CID 54688998

Chembl333568

Structural Information

Molecular Formula

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

1
Annotation Hits: 1
References: 19
Patents: 408.1759 Da
Monoisotopic Mass: 6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

Patent stripe