CID 54691096

Schembl8434646

Structural Information

Molecular Formula
C23H22O6S
SMILES
CCOC(=O)COC1=CC=C(C=C1)C2=CC(=C(C(=O)O2)SCCC3=CC=CC=C3)O
InChI
InChI=1S/C23H22O6S/c1-2-27-21(25)15-28-18-10-8-17(9-11-18)20-14-19(24)22(23(26)29-20)30-13-12-16-6-4-3-5-7-16/h3-11,14,24H,2,12-13,15H2,1H3
InChIKey
JUCFDDLYEFBUPE-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

426.1137 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.12098 200.7
[M+Na]+ 449.10292 207.3
[M-H]- 425.10642 209.8
[M+NH4]+ 444.14752 208.7
[M+K]+ 465.07686 203.6
[M+H-H2O]+ 409.11096 190.8
[M+HCOO]- 471.11190 216.5
[M+CH3COO]- 485.12755 222.1
[M+Na-2H]- 447.08837 200.7
[M]+ 426.11315 208.8
[M]- 426.11425 208.8
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.