CID 54689012

Chembl124892

Structural Information

Molecular Formula
C26H24O3S
SMILES
CC(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(C3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C26H24O3S/c1-18(2)21-15-9-10-16-23(21)30-24-22(27)17-26(29-25(24)28,19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16,18,27H,17H2,1-2H3
InChIKey
QDPSJFNSGXBNCF-UHFFFAOYSA-N
Compound name
4-hydroxy-2,2-diphenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

416.14462 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.15190 200.9
[M+Na]+ 439.13384 207.2
[M-H]- 415.13734 212.5
[M+NH4]+ 434.17844 211.0
[M+K]+ 455.10778 202.0
[M+H-H2O]+ 399.14188 191.0
[M+HCOO]- 461.14282 213.6
[M+CH3COO]- 475.15847 209.7
[M+Na-2H]- 437.11929 200.9
[M]+ 416.14407 201.7
[M]- 416.14517 201.7
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.