CID 54689268

5-trifluoromethyl-pyridine-2-sulfonic acid {3-[((s)-4-hydroxy-6-isopropyl-2-oxo-6-phenethyl-5,6-dihydro-2h-pyran-3-yl)-propyl-amino]-phenyl}-amide

Structural Information

Molecular Formula
C31H34F3N3O5S
SMILES
CCCN(C1=CC=CC(=C1)NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)C3=C(C[C@@](OC3=O)(CCC4=CC=CC=C4)C(C)C)O
InChI
InChI=1S/C31H34F3N3O5S/c1-4-17-37(28-26(38)19-30(21(2)3,42-29(28)39)16-15-22-9-6-5-7-10-22)25-12-8-11-24(18-25)36-43(40,41)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20-21,36,38H,4,15-17,19H2,1-3H3/t30-/m0/s1
InChIKey
LZLDWYJTUJXWOC-PMERELPUSA-N
Compound name
N-[3-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]-propylamino]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

617.2171 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.22438 244.7
[M+Na]+ 640.20632 247.8
[M-H]- 616.20982 251.1
[M+NH4]+ 635.25092 244.5
[M+K]+ 656.18026 243.8
[M+H-H2O]+ 600.21436 230.5
[M+HCOO]- 662.21530 250.8
[M+CH3COO]- 676.23095 264.8
[M+Na-2H]- 638.19177 245.0
[M]+ 617.21655 245.1
[M]- 617.21765 245.1
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.