PubChemLite - 263842-70-2 (C34H38F3NO5S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1NS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=CC=C4)C(C)C)O

InChI

InChI=1S/C34H38F3NO5S2/c1-21(2)33(17-16-23-10-8-7-9-11-23)20-28(39)30(31(40)43-33)44-29-18-22(3)27(19-26(29)32(4,5)6)38-45(41,42)25-14-12-24(13-15-25)34(35,36)37/h7-15,18-19,21,38-39H,16-17,20H2,1-6H3

InChIKey

DSOKKNCTLHKLIN-UHFFFAOYSA-N

Compound name

N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide

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]+	662.22164	250.6
[M+Na]+	684.20358	254.2
[M-H]-	660.20708	256.0
[M+NH4]+	679.24818	250.6
[M+K]+	700.17752	248.7
[M+H-H2O]+	644.21162	238.2
[M+HCOO]-	706.21256	249.5
[M+CH3COO]-	720.22821	267.8
[M+Na-2H]-	682.18903	250.6
[M]+	661.21381	252.1
[M]-	661.21491	252.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

662.22164

250.6

[M+Na]+

684.20358

254.2

[M-H]-

660.20708

256.0

[M+NH4]+

679.24818

250.6

[M+K]+

700.17752

248.7

[M+H-H2O]+

644.21162

238.2

[M+HCOO]-

706.21256

249.5

[M+CH3COO]-

720.22821

267.8

[M+Na-2H]-

682.18903

250.6

[M]+

661.21381

252.1

[M]-

661.21491

252.1

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

263842-70-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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