CID 54682306

Chembl418511

Structural Information

Molecular Formula
C30H32O3S
SMILES
CC1=CC(=C(C=C1)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C30H32O3S/c1-21-15-16-24(29(2,3)4)26(19-21)34-27-25(31)20-30(33-28(27)32,23-13-9-6-10-14-23)18-17-22-11-7-5-8-12-22/h5-16,19,31H,17-18,20H2,1-4H3
InChIKey
BSOWYJGYVNURDM-UHFFFAOYSA-N
Compound name
5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

13
Patents

472.2072 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.21448 217.7
[M+Na]+ 495.19642 223.6
[M-H]- 471.19992 229.0
[M+NH4]+ 490.24102 225.9
[M+K]+ 511.17036 217.9
[M+H-H2O]+ 455.20446 207.3
[M+HCOO]- 517.20540 228.4
[M+CH3COO]- 531.22105 233.9
[M+Na-2H]- 493.18187 217.2
[M]+ 472.20665 220.1
[M]- 472.20775 220.1
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