CID 54690955

4-hydroxy-3-(2-isopropylphenyl)sulfanyl-6-(4-phenethyloxyphenyl)pyran-2-one

Structural Information

Molecular Formula
C28H26O4S
SMILES
CC(C)C1=CC=CC=C1SC2=C(C=C(OC2=O)C3=CC=C(C=C3)OCCC4=CC=CC=C4)O
InChI
InChI=1S/C28H26O4S/c1-19(2)23-10-6-7-11-26(23)33-27-24(29)18-25(32-28(27)30)21-12-14-22(15-13-21)31-17-16-20-8-4-3-5-9-20/h3-15,18-19,29H,16-17H2,1-2H3
InChIKey
VKCUYLWSAISTCK-UHFFFAOYSA-N
Compound name
4-hydroxy-6-[4-(2-phenylethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.15518 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.16246 212.7
[M+Na]+ 481.14440 219.4
[M-H]- 457.14790 224.6
[M+NH4]+ 476.18900 219.2
[M+K]+ 497.11834 213.9
[M+H-H2O]+ 441.15244 201.7
[M+HCOO]- 503.15338 227.4
[M+CH3COO]- 517.16903 221.1
[M+Na-2H]- 479.12985 211.5
[M]+ 458.15463 218.0
[M]- 458.15573 218.0
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.