CID 54688110

5-(benzothiophen-2-ylsulfanyl)-4-hydroxy-2-phenethyl-2-phenyl-3h-pyran-6-one

Structural Information

Molecular Formula
C27H22O3S2
SMILES
C1C(=C(C(=O)OC1(CCC2=CC=CC=C2)C3=CC=CC=C3)SC4=CC5=CC=CC=C5S4)O
InChI
InChI=1S/C27H22O3S2/c28-22-18-27(21-12-5-2-6-13-21,16-15-19-9-3-1-4-10-19)30-26(29)25(22)32-24-17-20-11-7-8-14-23(20)31-24/h1-14,17,28H,15-16,18H2
InChIKey
XCXIRUOFHPOGGT-UHFFFAOYSA-N
Compound name
5-(1-benzothiophen-2-ylsulfanyl)-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.10104 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.10832 207.2
[M+Na]+ 481.09026 216.5
[M-H]- 457.09376 219.8
[M+NH4]+ 476.13486 219.2
[M+K]+ 497.06420 209.4
[M+H-H2O]+ 441.09830 199.5
[M+HCOO]- 503.09924 218.2
[M+CH3COO]- 517.11489 216.5
[M+Na-2H]- 479.07571 208.4
[M]+ 458.10049 211.5
[M]- 458.10159 211.5
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

No patent data available for this compound.