CID 54714075

4-hydroxy-2-phenethyl-2-phenyl-5-[[2-(trifluoromethyl)phenyl]methyl]-3h-pyran-6-one

Structural Information

Molecular Formula
C27H23F3O3
SMILES
C1C(=C(C(=O)OC1(CCC2=CC=CC=C2)C3=CC=CC=C3)CC4=CC=CC=C4C(F)(F)F)O
InChI
InChI=1S/C27H23F3O3/c28-27(29,30)23-14-8-7-11-20(23)17-22-24(31)18-26(33-25(22)32,21-12-5-2-6-13-21)16-15-19-9-3-1-4-10-19/h1-14,31H,15-18H2
InChIKey
IANHCFXXVJXAFE-UHFFFAOYSA-N
Compound name
4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

452.15994 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.16722 211.6
[M+Na]+ 475.14916 218.2
[M-H]- 451.15266 219.2
[M+NH4]+ 470.19376 219.4
[M+K]+ 491.12310 212.0
[M+H-H2O]+ 435.15720 198.0
[M+HCOO]- 497.15814 224.5
[M+CH3COO]- 511.17379 228.4
[M+Na-2H]- 473.13461 212.5
[M]+ 452.15939 207.2
[M]- 452.16049 207.2
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

patents stripe