CID 54714128

4-hydroxy-3-(5-methyl-1-phenylsulfanyl-hexyl)-6-phenyl-pyran-2-one

Structural Information

Molecular Formula
C24H26O3S
SMILES
CC(C)CCCC(C1=C(C=C(OC1=O)C2=CC=CC=C2)O)SC3=CC=CC=C3
InChI
InChI=1S/C24H26O3S/c1-17(2)10-9-15-22(28-19-13-7-4-8-14-19)23-20(25)16-21(27-24(23)26)18-11-5-3-6-12-18/h3-8,11-14,16-17,22,25H,9-10,15H2,1-2H3
InChIKey
MJMDLWMTCLEPFV-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(5-methyl-1-phenylsulfanylhexyl)-6-phenylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.16028 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.16756 195.8
[M+Na]+ 417.14950 201.4
[M-H]- 393.15300 204.5
[M+NH4]+ 412.19410 205.2
[M+K]+ 433.12344 196.3
[M+H-H2O]+ 377.15754 186.5
[M+HCOO]- 439.15848 209.6
[M+CH3COO]- 453.17413 219.5
[M+Na-2H]- 415.13495 194.5
[M]+ 394.15973 200.0
[M]- 394.16083 200.0
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.