PubChemLite - Chembl170117 (C31H34FNO6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H34FNO6S2/c1-19-16-27(24(30(2,3)4)17-25(19)33-41(37,38)23-12-8-21(32)9-13-23)40-28-26(35)18-31(5,39-29(28)36)15-14-20-6-10-22(34)11-7-20/h6-13,16-17,33-35H,14-15,18H2,1-5H3

InChIKey

PQPZCTBFMZRQKP-UHFFFAOYSA-N

Compound name

N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-fluorobenzenesulfonamide

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]+	600.18843	238.5
[M+Na]+	622.17037	243.3
[M-H]-	598.17387	246.1
[M+NH4]+	617.21497	240.5
[M+K]+	638.14431	237.7
[M+H-H2O]+	582.17841	228.0
[M+HCOO]-	644.17935	241.3
[M+CH3COO]-	658.19500	255.9
[M+Na-2H]-	620.15582	239.3
[M]+	599.18060	242.2
[M]-	599.18170	242.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.18843

238.5

[M+Na]+

622.17037

243.3

[M-H]-

598.17387

246.1

[M+NH4]+

617.21497

240.5

[M+K]+

638.14431

237.7

[M+H-H2O]+

582.17841

228.0

[M+HCOO]-

644.17935

241.3

[M+CH3COO]-

658.19500

255.9

[M+Na-2H]-

620.15582

239.3

[M]+

599.18060

242.2

[M]-

599.18170

242.2

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

Chembl170117

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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