CID 54714074

Schembl6604754

Structural Information

Molecular Formula
C27H24O5S
SMILES
C1C(=C(C(=O)OC1(CCC2=CC=CC=C2)C3=CC=CC=C3)SCC4=CC5=C(C=C4)OCO5)O
InChI
InChI=1S/C27H24O5S/c28-22-16-27(21-9-5-2-6-10-21,14-13-19-7-3-1-4-8-19)32-26(29)25(22)33-17-20-11-12-23-24(15-20)31-18-30-23/h1-12,15,28H,13-14,16-18H2
InChIKey
GBYPVOHIGYKWEB-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

460.13443 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.14171 209.3
[M+Na]+ 483.12365 216.2
[M-H]- 459.12715 223.1
[M+NH4]+ 478.16825 217.8
[M+K]+ 499.09759 213.9
[M+H-H2O]+ 443.13169 201.0
[M+HCOO]- 505.13263 220.9
[M+CH3COO]- 519.14828 218.3
[M+Na-2H]- 481.10910 210.4
[M]+ 460.13388 213.5
[M]- 460.13498 213.5
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