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

literature stripe

Patent stripe

patents stripe