PubChemLite - 263842-79-1 (C33H37F3N2O5S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)C(C)(C)C)SC3=C(C[C@@](OC3=O)(CCC4=CC=CC=C4)C(C)C)O

InChI

InChI=1S/C33H37F3N2O5S2/c1-20(2)32(15-14-22-10-8-7-9-11-22)18-26(39)29(30(40)43-32)44-27-16-21(3)25(17-24(27)31(4,5)6)38-45(41,42)28-13-12-23(19-37-28)33(34,35)36/h7-13,16-17,19-20,38-39H,14-15,18H2,1-6H3/t32-/m0/s1

InChIKey

GADYTGWSPDSRHQ-YTTGMZPUSA-N

Compound name

N-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-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]+	663.21688	250.6
[M+Na]+	685.19882	254.6
[M-H]-	661.20232	255.1
[M+NH4]+	680.24342	249.3
[M+K]+	701.17276	248.9
[M+H-H2O]+	645.20686	238.0
[M+HCOO]-	707.20780	248.6
[M+CH3COO]-	721.22345	267.5
[M+Na-2H]-	683.18427	251.1
[M]+	662.20905	252.1
[M]-	662.21015	252.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.21688

250.6

[M+Na]+

685.19882

254.6

[M-H]-

661.20232

255.1

[M+NH4]+

680.24342

249.3

[M+K]+

701.17276

248.9

[M+H-H2O]+

645.20686

238.0

[M+HCOO]-

707.20780

248.6

[M+CH3COO]-

721.22345

267.5

[M+Na-2H]-

683.18427

251.1

[M]+

662.20905

252.1

[M]-

662.21015

252.1

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

263842-79-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe