CID 54720021

Schembl6603995

Structural Information

Molecular Formula
C25H28O5S
SMILES
CC(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(CCCCC(=O)O)C3=CC=CC=C3)O
InChI
InChI=1S/C25H28O5S/c1-17(2)19-12-6-7-13-21(19)31-23-20(26)16-25(30-24(23)29,15-9-8-14-22(27)28)18-10-4-3-5-11-18/h3-7,10-13,17,26H,8-9,14-16H2,1-2H3,(H,27,28)
InChIKey
NWZLREOUBCRFGZ-UHFFFAOYSA-N
Compound name
5-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

440.16574 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.17302 205.5
[M+Na]+ 463.15496 209.5
[M-H]- 439.15846 212.2
[M+NH4]+ 458.19956 214.0
[M+K]+ 479.12890 205.4
[M+H-H2O]+ 423.16300 197.0
[M+HCOO]- 485.16394 215.1
[M+CH3COO]- 499.17959 225.3
[M+Na-2H]- 461.14041 203.1
[M]+ 440.16519 208.6
[M]- 440.16629 208.6
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.