CID 54689003

Chembl340811

Structural Information

Molecular Formula
C27H26O3S
SMILES
C1C(=C(C(=O)OC1(CCC2=CC=CC=C2)C3=CC=CC=C3)SCCC4=CC=CC=C4)O
InChI
InChI=1S/C27H26O3S/c28-24-20-27(23-14-8-3-9-15-23,18-16-21-10-4-1-5-11-21)30-26(29)25(24)31-19-17-22-12-6-2-7-13-22/h1-15,28H,16-20H2
InChIKey
KQVILZVPJFVRMU-UHFFFAOYSA-N
Compound name
4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

430.16028 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.16756 205.4
[M+Na]+ 453.14950 210.7
[M-H]- 429.15300 216.3
[M+NH4]+ 448.19410 214.6
[M+K]+ 469.12344 204.6
[M+H-H2O]+ 413.15754 194.8
[M+HCOO]- 475.15848 218.8
[M+CH3COO]- 489.17413 213.5
[M+Na-2H]- 451.13495 206.4
[M]+ 430.15973 206.5
[M]- 430.16083 206.5
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