CID 54689016

Chembl124555

Structural Information

Molecular Formula
C29H30O3S
SMILES
CC(C)(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C29H30O3S/c1-28(2,3)23-16-10-11-17-25(23)33-26-24(30)20-29(32-27(26)31,22-14-8-5-9-15-22)19-18-21-12-6-4-7-13-21/h4-17,30H,18-20H2,1-3H3
InChIKey
MARDFZWQKZVAQF-UHFFFAOYSA-N
Compound name
5-(2-tert-butylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

458.19156 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.19884 213.8
[M+Na]+ 481.18078 219.4
[M-H]- 457.18428 225.0
[M+NH4]+ 476.22538 222.3
[M+K]+ 497.15472 213.8
[M+H-H2O]+ 441.18882 203.5
[M+HCOO]- 503.18976 225.0
[M+CH3COO]- 517.20541 221.6
[M+Na-2H]- 479.16623 214.4
[M]+ 458.19101 215.5
[M]- 458.19211 215.5
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