CID 54690972

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

Structural Information

Molecular Formula
C33H37NO4S
SMILES
CC(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(CCCC(=O)N(C)CCC3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C33H37NO4S/c1-24(2)27-17-10-11-18-29(27)39-31-28(35)23-33(38-32(31)37,26-15-8-5-9-16-26)21-12-19-30(36)34(3)22-20-25-13-6-4-7-14-25/h4-11,13-18,24,35H,12,19-23H2,1-3H3
InChIKey
NXTXWQDMZJKBQV-UHFFFAOYSA-N
Compound name
4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-methyl-N-(2-phenylethyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.2443 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.25158 236.1
[M+Na]+ 566.23352 237.6
[M-H]- 542.23702 247.1
[M+NH4]+ 561.27812 240.5
[M+K]+ 582.20746 233.5
[M+H-H2O]+ 526.24156 224.4
[M+HCOO]- 588.24250 246.8
[M+CH3COO]- 602.25815 251.9
[M+Na-2H]- 564.21897 232.2
[M]+ 543.24375 239.5
[M]- 543.24485 239.5
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.