CID 54687974

Chembl121837

Structural Information

Molecular Formula
C23H25NO4S
SMILES
C1C(=C(C(=O)OC1(CCCC(=O)N)C2=CC=CC=C2)SCCC3=CC=CC=C3)O
InChI
InChI=1S/C23H25NO4S/c24-20(26)12-7-14-23(18-10-5-2-6-11-18)16-19(25)21(22(27)28-23)29-15-13-17-8-3-1-4-9-17/h1-6,8-11,25H,7,12-16H2,(H2,24,26)
InChIKey
IPMIRONIKKLALD-UHFFFAOYSA-N
Compound name
4-[4-hydroxy-6-oxo-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-2-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

411.15042 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.15770 198.8
[M+Na]+ 434.13964 203.1
[M-H]- 410.14314 206.2
[M+NH4]+ 429.18424 208.5
[M+K]+ 450.11358 198.2
[M+H-H2O]+ 394.14768 189.8
[M+HCOO]- 456.14862 211.8
[M+CH3COO]- 470.16427 222.0
[M+Na-2H]- 432.12509 198.7
[M]+ 411.14987 200.0
[M]- 411.15097 200.0
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.