CID 54689001

Chembl339288

Structural Information

Molecular Formula
C25H22O3S
SMILES
C1C(=C(C(=O)OC1(CCC2=CC=CC=C2)C3=CC=CC=C3)SC4=CC=CC=C4)O
InChI
InChI=1S/C25H22O3S/c26-22-18-25(20-12-6-2-7-13-20,17-16-19-10-4-1-5-11-19)28-24(27)23(22)29-21-14-8-3-9-15-21/h1-15,26H,16-18H2
InChIKey
FIBRYMVJJKPDTM-UHFFFAOYSA-N
Compound name
4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-phenylsulfanyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

402.12897 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.13625 197.0
[M+Na]+ 425.11819 203.3
[M-H]- 401.12169 208.4
[M+NH4]+ 420.16279 207.5
[M+K]+ 441.09213 197.6
[M+H-H2O]+ 385.12623 186.9
[M+HCOO]- 447.12717 211.2
[M+CH3COO]- 461.14282 206.1
[M+Na-2H]- 423.10364 199.1
[M]+ 402.12842 197.6
[M]- 402.12952 197.6
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