CID 54688109

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

Structural Information

Molecular Formula
C28H24O3S2
SMILES
CC1=C(SC2=CC=CC=C12)SC3=C(CC(OC3=O)(CCC4=CC=CC=C4)C5=CC=CC=C5)O
InChI
InChI=1S/C28H24O3S2/c1-19-22-14-8-9-15-24(22)32-27(19)33-25-23(29)18-28(31-26(25)30,21-12-6-3-7-13-21)17-16-20-10-4-2-5-11-20/h2-15,29H,16-18H2,1H3
InChIKey
SDUFCYIUMYCXSZ-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[(3-methyl-1-benzothiophen-2-yl)sulfanyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

472.1167 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.12398 211.4
[M+Na]+ 495.10592 220.9
[M-H]- 471.10942 224.1
[M+NH4]+ 490.15052 223.0
[M+K]+ 511.07986 213.7
[M+H-H2O]+ 455.11396 203.6
[M+HCOO]- 517.11490 221.9
[M+CH3COO]- 531.13055 220.5
[M+Na-2H]- 493.09137 211.5
[M]+ 472.11615 216.3
[M]- 472.11725 216.3
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.