PubChemLite - Tipranavir (C31H33F3N2O5S)

Structural Information

Molecular Formula

SMILES

CCC[C@]1(CC(=C(C(=O)O1)[C@H](CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4

InChI

InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1

InChIKey

SUJUHGSWHZTSEU-FYBSXPHGSA-N

Compound name

N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	603.21352	242.7
[M+Na]+	625.19546	246.7
[M-H]-	601.19896	248.0
[M+NH4]+	620.24006	243.0
[M+K]+	641.16940	241.2
[M+H-H2O]+	585.20350	228.7
[M+HCOO]-	647.20444	247.4
[M+CH3COO]-	661.22009	256.7
[M+Na-2H]-	623.18091	242.4
[M]+	602.20569	242.5
[M]-	602.20679	242.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.21352

242.7

[M+Na]+

625.19546

246.7

[M-H]-

601.19896

248.0

[M+NH4]+

620.24006

243.0

[M+K]+

641.16940

241.2

[M+H-H2O]+

585.20350

228.7

[M+HCOO]-

647.20444

247.4

[M+CH3COO]-

661.22009

256.7

[M+Na-2H]-

623.18091

242.4

[M]+

602.20569

242.5

[M]-

602.20679

242.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tipranavir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe