CID 54714112

N-[3-[1-[4-hydroxy-6-oxo-2-phenethyl-2-(3,3,3-trifluoropropyl)-3h-pyran-5-yl]-2,2-dimethyl-propyl]phenyl]-1-methyl-imidazole-4-sulfonamide

Structural Information

Molecular Formula
C31H36F3N3O5S
SMILES
CC(C)(C)C(C1=CC(=CC=C1)NS(=O)(=O)C2=CN(C=N2)C)C3=C(CC(OC3=O)(CCC4=CC=CC=C4)CCC(F)(F)F)O
InChI
InChI=1S/C31H36F3N3O5S/c1-29(2,3)27(22-11-8-12-23(17-22)36-43(40,41)25-19-37(4)20-35-25)26-24(38)18-30(42-28(26)39,15-16-31(32,33)34)14-13-21-9-6-5-7-10-21/h5-12,17,19-20,27,36,38H,13-16,18H2,1-4H3
InChIKey
WGEWIVNZAVHMKJ-UHFFFAOYSA-N
Compound name
N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.2328 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.24008 244.5
[M+Na]+ 642.22202 248.7
[M-H]- 618.22552 249.6
[M+NH4]+ 637.26662 245.1
[M+K]+ 658.19596 244.1
[M+H-H2O]+ 602.23006 232.8
[M+HCOO]- 664.23100 247.6
[M+CH3COO]- 678.24665 258.6
[M+Na-2H]- 640.20747 244.1
[M]+ 619.23225 245.4
[M]- 619.23335 245.4
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.