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

literature stripe

Patent stripe

patents stripe