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

literature stripe

Patent stripe

patents stripe