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

literature stripe

Patent stripe

patents stripe