CID 54689005

Chembl126166

Structural Information

Molecular Formula
C23H24O5S
SMILES
C1C(=C(C(=O)OC1(CCCC(=O)O)C2=CC=CC=C2)SCCC3=CC=CC=C3)O
InChI
InChI=1S/C23H24O5S/c24-19-16-23(14-7-12-20(25)26,18-10-5-2-6-11-18)28-22(27)21(19)29-15-13-17-8-3-1-4-9-17/h1-6,8-11,24H,7,12-16H2,(H,25,26)
InChIKey
GFHAWTCVNUKBFU-UHFFFAOYSA-N
Compound name
4-[4-hydroxy-6-oxo-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

412.13443 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.14171 197.6
[M+Na]+ 435.12365 202.1
[M-H]- 411.12715 204.4
[M+NH4]+ 430.16825 207.1
[M+K]+ 451.09759 197.6
[M+H-H2O]+ 395.13169 189.0
[M+HCOO]- 457.13263 209.1
[M+CH3COO]- 471.14828 217.2
[M+Na-2H]- 433.10910 197.7
[M]+ 412.13388 200.2
[M]- 412.13498 200.2
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

No patent data available for this compound.