CID 54687983

Chembl124529

Structural Information

Molecular Formula
C29H30O3S
SMILES
CC(C)C1=CC(=C(C=C1)C(C)C)SC2=C(CC(OC2=O)(C3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C29H30O3S/c1-19(2)21-15-16-24(20(3)4)26(17-21)33-27-25(30)18-29(32-28(27)31,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-17,19-20,30H,18H2,1-4H3
InChIKey
SLUNQGIODYOPMS-UHFFFAOYSA-N
Compound name
5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.19156 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.19884 212.6
[M+Na]+ 481.18078 217.8
[M-H]- 457.18428 223.9
[M+NH4]+ 476.22538 221.0
[M+K]+ 497.15472 212.8
[M+H-H2O]+ 441.18882 202.4
[M+HCOO]- 503.18976 223.1
[M+CH3COO]- 517.20541 220.3
[M+Na-2H]- 479.16623 209.5
[M]+ 458.19101 214.2
[M]- 458.19211 214.2
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.