CID 54687982

Chembl341294

Structural Information

Molecular Formula
C27H26O3S
SMILES
CC(C)(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(C3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C27H26O3S/c1-26(2,3)21-16-10-11-17-23(21)31-24-22(28)18-27(30-25(24)29,19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17,28H,18H2,1-3H3
InChIKey
ROXXECRTBCARTO-UHFFFAOYSA-N
Compound name
5-(2-tert-butylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.16028 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.16756 205.4
[M+Na]+ 453.14950 211.9
[M-H]- 429.15300 217.0
[M+NH4]+ 448.19410 215.1
[M+K]+ 469.12344 206.7
[M+H-H2O]+ 413.15754 195.6
[M+HCOO]- 475.15848 217.3
[M+CH3COO]- 489.17413 214.1
[M+Na-2H]- 451.13495 207.0
[M]+ 430.15973 206.6
[M]- 430.16083 206.6
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.