CID 54688108

5-(3-ethylbenzothiophen-2-yl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3h-pyran-6-one

Structural Information

Molecular Formula
C29H26O3S2
SMILES
CCC1=C(SC2=CC=CC=C21)SC3=C(CC(OC3=O)(CCC4=CC=CC=C4)C5=CC=CC=C5)O
InChI
InChI=1S/C29H26O3S2/c1-2-22-23-15-9-10-16-25(23)33-28(22)34-26-24(30)19-29(32-27(26)31,21-13-7-4-8-14-21)18-17-20-11-5-3-6-12-20/h3-16,30H,2,17-19H2,1H3
InChIKey
UGWYLQGAPGFOBT-UHFFFAOYSA-N
Compound name
5-[(3-ethyl-1-benzothiophen-2-yl)sulfanyl]-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

486.13232 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.13960 215.3
[M+Na]+ 509.12154 224.4
[M-H]- 485.12504 227.8
[M+NH4]+ 504.16614 226.4
[M+K]+ 525.09548 217.0
[M+H-H2O]+ 469.12958 207.3
[M+HCOO]- 531.13052 225.5
[M+CH3COO]- 545.14617 224.0
[M+Na-2H]- 507.10699 215.0
[M]+ 486.13177 220.5
[M]- 486.13287 220.5
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.