CID 54689006

Chembl5270593

Structural Information

Molecular Formula
C24H26O5S
SMILES
C1C(=C(C(=O)OC1(CCCCC(=O)O)C2=CC=CC=C2)SCCC3=CC=CC=C3)O
InChI
InChI=1S/C24H26O5S/c25-20-17-24(15-8-7-13-21(26)27,19-11-5-2-6-12-19)29-23(28)22(20)30-16-14-18-9-3-1-4-10-18/h1-6,9-12,25H,7-8,13-17H2,(H,26,27)
InChIKey
FMMHYWMOZXVKBQ-UHFFFAOYSA-N
Compound name
5-[4-hydroxy-6-oxo-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-2-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

19
Patents

426.1501 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.15738 201.8
[M+Na]+ 449.13932 205.8
[M-H]- 425.14282 208.3
[M+NH4]+ 444.18392 210.7
[M+K]+ 465.11326 201.2
[M+H-H2O]+ 409.14736 193.0
[M+HCOO]- 471.14830 212.9
[M+CH3COO]- 485.16395 220.1
[M+Na-2H]- 447.12477 201.4
[M]+ 426.14955 204.7
[M]- 426.15065 204.7
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.