PubChemLite - 4-trifluoromethyl-n-[3-(r or s)-[1-(4-hydroxy-2-oxo-6(r or s)-phenethyl-6(r or s)-n-propyl-5,6-dihydro-2h-pyran-3-yl)-2,2-dimethylpropyl]-phenyl]-2-pyridinesulfonamide (C33H37F3N2O5S)

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)C(C2=CC(=CC=C2)NS(=O)(=O)C3=NC=CC(=C3)C(F)(F)F)C(C)(C)C)O)CCC4=CC=CC=C4

InChI

InChI=1S/C33H37F3N2O5S/c1-5-16-32(17-14-22-10-7-6-8-11-22)21-26(39)28(30(40)43-32)29(31(2,3)4)23-12-9-13-25(19-23)38-44(41,42)27-20-24(15-18-37-27)33(34,35)36/h6-13,15,18-20,29,38-39H,5,14,16-17,21H2,1-4H3

InChIKey

HDJYUEXWKCSVDJ-UHFFFAOYSA-N

Compound name

N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]-4-(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]+	631.24483	249.1
[M+Na]+	653.22677	252.4
[M-H]-	629.23027	254.2
[M+NH4]+	648.27137	248.3
[M+K]+	669.20071	247.6
[M+H-H2O]+	613.23481	235.4
[M+HCOO]-	675.23575	251.7
[M+CH3COO]-	689.25140	262.1
[M+Na-2H]-	651.21222	249.8
[M]+	630.23700	248.9
[M]-	630.23810	248.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.24483

249.1

[M+Na]+

653.22677

252.4

[M-H]-

629.23027

254.2

[M+NH4]+

648.27137

248.3

[M+K]+

669.20071

247.6

[M+H-H2O]+

613.23481

235.4

[M+HCOO]-

675.23575

251.7

[M+CH3COO]-

689.25140

262.1

[M+Na-2H]-

651.21222

249.8

[M]+

630.23700

248.9

[M]-

630.23810

248.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe