CID 54714113

5-amino-n-[3-[1-[4-hydroxy-6-oxo-2-phenethyl-2-(3,3,3-trifluoropropyl)-3h-pyran-5-yl]-2,2-dimethyl-propyl]phenyl]pyridine-2-sulfonamide

Structural Information

Molecular Formula
C32H36F3N3O5S
SMILES
CC(C)(C)C(C1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)N)C3=C(CC(OC3=O)(CCC4=CC=CC=C4)CCC(F)(F)F)O
InChI
InChI=1S/C32H36F3N3O5S/c1-30(2,3)28(22-10-7-11-24(18-22)38-44(41,42)26-13-12-23(36)20-37-26)27-25(39)19-31(43-29(27)40,16-17-32(33,34)35)15-14-21-8-5-4-6-9-21/h4-13,18,20,28,38-39H,14-17,19,36H2,1-3H3
InChIKey
RNKHYMUASYECMX-UHFFFAOYSA-N
Compound name
5-amino-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

631.2328 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.24008 248.0
[M+Na]+ 654.22202 250.8
[M-H]- 630.22552 252.6
[M+NH4]+ 649.26662 246.6
[M+K]+ 670.19596 246.0
[M+H-H2O]+ 614.23006 234.5
[M+HCOO]- 676.23100 251.2
[M+CH3COO]- 690.24665 264.3
[M+Na-2H]- 652.20747 249.4
[M]+ 631.23225 246.0
[M]- 631.23335 246.0
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.