CID 54689007

Chembl125597

Structural Information

Molecular Formula
C24H27NO4S
SMILES
C1C(=C(C(=O)OC1(CCCCC(=O)N)C2=CC=CC=C2)SCCC3=CC=CC=C3)O
InChI
InChI=1S/C24H27NO4S/c25-21(27)13-7-8-15-24(19-11-5-2-6-12-19)17-20(26)22(23(28)29-24)30-16-14-18-9-3-1-4-10-18/h1-6,9-12,26H,7-8,13-17H2,(H2,25,27)
InChIKey
OFDGDJRSSSGLJB-UHFFFAOYSA-N
Compound name
5-[4-hydroxy-6-oxo-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-2-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

425.16608 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.17336 203.0
[M+Na]+ 448.15530 206.8
[M-H]- 424.15880 210.1
[M+NH4]+ 443.19990 212.1
[M+K]+ 464.12924 201.7
[M+H-H2O]+ 408.16334 193.7
[M+HCOO]- 470.16428 215.6
[M+CH3COO]- 484.17993 224.9
[M+Na-2H]- 446.14075 202.4
[M]+ 425.16553 204.5
[M]- 425.16663 204.5
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