CID 54714110

4-cyano-n-[3-(r or s)-[1-[5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenethyl)-6-(r or s)-(3,3,3-trifluoropropyl)-2h-pyran-3-yl]-2,2-dimethylpropyl]-phenyl]-2-pyridinesulfonamide

Structural Information

Molecular Formula
C33H34F3N3O5S
SMILES
CC(C)(C)C(C1=CC(=CC=C1)NS(=O)(=O)C2=NC=CC(=C2)C#N)C3=C(CC(OC3=O)(CCC4=CC=CC=C4)CCC(F)(F)F)O
InChI
InChI=1S/C33H34F3N3O5S/c1-31(2,3)29(24-10-7-11-25(19-24)39-45(42,43)27-18-23(21-37)13-17-38-27)28-26(40)20-32(44-30(28)41,15-16-33(34,35)36)14-12-22-8-5-4-6-9-22/h4-11,13,17-19,29,39-40H,12,14-16,20H2,1-3H3
InChIKey
VRDYODFTAKARNV-UHFFFAOYSA-N
Compound name
4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.2171 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.22438 259.9
[M+Na]+ 664.20632 265.6
[M-H]- 640.20982 262.7
[M+NH4]+ 659.25092 258.1
[M+K]+ 680.18026 258.9
[M+H-H2O]+ 624.21436 240.4
[M+HCOO]- 686.21530 260.1
[M+CH3COO]- 700.23095 266.6
[M+Na-2H]- 662.19177 258.8
[M]+ 641.21655 253.7
[M]- 641.21765 253.7
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.