CID 54690980

4-[4-hydroxy-5-(2-isopropylphenyl)sulfanyl-6-oxo-2-phenyl-3h-pyran-2-yl]butanamide

Structural Information

Molecular Formula
C24H27NO4S
SMILES
CC(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(CCCC(=O)N)C3=CC=CC=C3)O
InChI
InChI=1S/C24H27NO4S/c1-16(2)18-11-6-7-12-20(18)30-22-19(26)15-24(29-23(22)28,14-8-13-21(25)27)17-9-4-3-5-10-17/h3-7,9-12,16,26H,8,13-15H2,1-2H3,(H2,25,27)
InChIKey
FHAIVMVKKVXWRN-UHFFFAOYSA-N
Compound name
4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.16608 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.17336 203.0
[M+Na]+ 448.15530 207.3
[M-H]- 424.15880 210.6
[M+NH4]+ 443.19990 212.3
[M+K]+ 464.12924 203.0
[M+H-H2O]+ 408.16334 194.2
[M+HCOO]- 470.16428 214.6
[M+CH3COO]- 484.17993 227.2
[M+Na-2H]- 446.14075 200.8
[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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.