CID 54688104

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

Structural Information

Molecular Formula
C31H30O4S
SMILES
CC(C)(C)C1=C(OC2=CC=CC=C21)SC3=C(CC(OC3=O)(CCC4=CC=CC=C4)C5=CC=CC=C5)O
InChI
InChI=1S/C31H30O4S/c1-30(2,3)26-23-16-10-11-17-25(23)34-29(26)36-27-24(32)20-31(35-28(27)33,22-14-8-5-9-15-22)19-18-21-12-6-4-7-13-21/h4-17,32H,18-20H2,1-3H3
InChIKey
ULGOTMXYXKBZNB-UHFFFAOYSA-N
Compound name
5-[(3-tert-butyl-1-benzofuran-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

498.1865 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.19378 223.9
[M+Na]+ 521.17572 231.9
[M-H]- 497.17922 237.7
[M+NH4]+ 516.22032 232.7
[M+K]+ 537.14966 227.8
[M+H-H2O]+ 481.18376 215.1
[M+HCOO]- 543.18470 235.8
[M+CH3COO]- 557.20035 232.5
[M+Na-2H]- 519.16117 224.6
[M]+ 498.18595 229.9
[M]- 498.18705 229.9
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

No patent data available for this compound.