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

literature stripe

Patent stripe

patents stripe