CID 54689004

Chembl339998

Structural Information

Molecular Formula
C22H22O5S
SMILES
C1C(=C(C(=O)OC1(CCC(=O)O)C2=CC=CC=C2)SCCC3=CC=CC=C3)O
InChI
InChI=1S/C22H22O5S/c23-18-15-22(13-11-19(24)25,17-9-5-2-6-10-17)27-21(26)20(18)28-14-12-16-7-3-1-4-8-16/h1-10,23H,11-15H2,(H,24,25)
InChIKey
GQPUZHMMQSRHCL-UHFFFAOYSA-N
Compound name
3-[4-hydroxy-6-oxo-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

398.1188 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.12608 193.4
[M+Na]+ 421.10802 198.4
[M-H]- 397.11152 200.4
[M+NH4]+ 416.15262 203.5
[M+K]+ 437.08196 194.1
[M+H-H2O]+ 381.11606 185.0
[M+HCOO]- 443.11700 205.2
[M+CH3COO]- 457.13265 214.3
[M+Na-2H]- 419.09347 194.0
[M]+ 398.11825 195.6
[M]- 398.11935 195.6
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