CID 54687984

Chembl121855

Structural Information

Molecular Formula
C31H34O3S
SMILES
CC(C)C1=CC(=C(C=C1)C(C)C)SC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C31H34O3S/c1-21(2)24-15-16-26(22(3)4)28(19-24)35-29-27(32)20-31(34-30(29)33,25-13-9-6-10-14-25)18-17-23-11-7-5-8-12-23/h5-16,19,21-22,32H,17-18,20H2,1-4H3
InChIKey
RMOMZZTYOZNSBV-UHFFFAOYSA-N
Compound name
5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.22287 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.23015 221.0
[M+Na]+ 509.21209 225.2
[M-H]- 485.21559 231.8
[M+NH4]+ 504.25669 228.2
[M+K]+ 525.18603 219.9
[M+H-H2O]+ 469.22013 210.4
[M+HCOO]- 531.22107 230.8
[M+CH3COO]- 545.23672 238.6
[M+Na-2H]- 507.19754 217.0
[M]+ 486.22232 223.2
[M]- 486.22342 223.2
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.