CID 54714072

Schembl6603173

Structural Information

Molecular Formula
C32H28O3S
SMILES
C1C(=C(C(=O)OC1(CCC2=CC=CC=C2)C3=CC=CC=C3)SCC4=CC=CC=C4C5=CC=CC=C5)O
InChI
InChI=1S/C32H28O3S/c33-29-22-32(27-17-8-3-9-18-27,21-20-24-12-4-1-5-13-24)35-31(34)30(29)36-23-26-16-10-11-19-28(26)25-14-6-2-7-15-25/h1-19,33H,20-23H2
InChIKey
CRVYDBGJGHXDLE-UHFFFAOYSA-N
Compound name
4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-[(2-phenylphenyl)methylsulfanyl]-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

492.1759 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.18318 223.0
[M+Na]+ 515.16512 228.2
[M-H]- 491.16862 236.4
[M+NH4]+ 510.20972 229.1
[M+K]+ 531.13906 221.2
[M+H-H2O]+ 475.17316 210.5
[M+HCOO]- 537.17410 235.7
[M+CH3COO]- 551.18975 229.8
[M+Na-2H]- 513.15057 222.9
[M]+ 492.17535 223.0
[M]- 492.17645 223.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe