CID 54687979

Chembl338912

Structural Information

Molecular Formula
C29H28O3S
SMILES
C1CCC(CC1)C2=CC=CC=C2SC3=C(CC(OC3=O)(C4=CC=CC=C4)C5=CC=CC=C5)O
InChI
InChI=1S/C29H28O3S/c30-25-20-29(22-14-6-2-7-15-22,23-16-8-3-9-17-23)32-28(31)27(25)33-26-19-11-10-18-24(26)21-12-4-1-5-13-21/h2-3,6-11,14-19,21,30H,1,4-5,12-13,20H2
InChIKey
MINHFCSTOCSDKX-UHFFFAOYSA-N
Compound name
5-(2-cyclohexylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.1759 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.18318 211.6
[M+Na]+ 479.16512 215.2
[M-H]- 455.16862 224.5
[M+NH4]+ 474.20972 219.1
[M+K]+ 495.13906 209.3
[M+H-H2O]+ 439.17316 200.0
[M+HCOO]- 501.17410 221.3
[M+CH3COO]- 515.18975 218.3
[M+Na-2H]- 477.15057 210.4
[M]+ 456.17535 206.9
[M]- 456.17645 206.9
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.