PubChemLite - 263842-60-0 (C33H39F3N2O6S2)

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)SC3C(C[C@](OC3=O)(CCC4=CC=C(C=C4)O)C(C)C)O

InChI

InChI=1S/C33H39F3N2O6S2/c1-19(2)32(14-13-21-7-10-23(39)11-8-21)17-26(40)29(30(41)44-32)45-27-15-20(3)25(16-24(27)31(4,5)6)38-46(42,43)28-12-9-22(18-37-28)33(34,35)36/h7-12,15-16,18-19,26,29,38-40H,13-14,17H2,1-6H3/t26?,29?,32-/m1/s1

InChIKey

UGGNZJJBVULEDW-ORVUKVHPSA-N

Compound name

N-[5-tert-butyl-4-[(6R)-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-2-oxo-6-propan-2-yloxan-3-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]+	681.22743	252.0
[M+Na]+	703.20937	254.5
[M-H]-	679.21287	254.8
[M+NH4]+	698.25397	249.2
[M+K]+	719.18331	249.6
[M+H-H2O]+	663.21741	240.0
[M+HCOO]-	725.21835	247.2
[M+CH3COO]-	739.23400	269.8
[M+Na-2H]-	701.19482	251.9
[M]+	680.21960	252.4
[M]-	680.22070	252.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.22743

252.0

[M+Na]+

703.20937

254.5

[M-H]-

679.21287

254.8

[M+NH4]+

698.25397

249.2

[M+K]+

719.18331

249.6

[M+H-H2O]+

663.21741

240.0

[M+HCOO]-

725.21835

247.2

[M+CH3COO]-

739.23400

269.8

[M+Na-2H]-

701.19482

251.9

[M]+

680.21960

252.4

[M]-

680.22070

252.4

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

263842-60-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe