CID 54689015

Chembl121995

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
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 213.6
[M+Na]+ 481.18078 218.3
[M-H]- 457.18428 224.4
[M+NH4]+ 476.22538 221.8
[M+K]+ 497.15472 212.6
[M+H-H2O]+ 441.18882 202.9
[M+HCOO]- 503.18976 225.2
[M+CH3COO]- 517.20541 221.0
[M+Na-2H]- 479.16623 212.0
[M]+ 458.19101 215.2
[M]- 458.19211 215.2
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

patents stripe