PubChemLite - 263842-53-1 (C33H39NO6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H39NO6S2/c1-21(2)33(17-16-23-12-14-24(35)15-13-23)20-28(36)30(31(37)40-33)41-29-18-22(3)27(19-26(29)32(4,5)6)34-42(38,39)25-10-8-7-9-11-25/h7-15,18-19,21,34-36H,16-17,20H2,1-6H3

InChIKey

FXUIYEMPLUBUGT-UHFFFAOYSA-N

Compound name

N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]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]+	610.22914	241.5
[M+Na]+	632.21108	244.2
[M-H]-	608.21458	249.7
[M+NH4]+	627.25568	242.8
[M+K]+	648.18502	239.5
[M+H-H2O]+	592.21912	231.9
[M+HCOO]-	654.22006	243.8
[M+CH3COO]-	668.23571	258.4
[M+Na-2H]-	630.19653	242.0
[M]+	609.22131	245.9
[M]-	609.22241	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.22914

241.5

[M+Na]+

632.21108

244.2

[M-H]-

608.21458

249.7

[M+NH4]+

627.25568

242.8

[M+K]+

648.18502

239.5

[M+H-H2O]+

592.21912

231.9

[M+HCOO]-

654.22006

243.8

[M+CH3COO]-

668.23571

258.4

[M+Na-2H]-

630.19653

242.0

[M]+

609.22131

245.9

[M]-

609.22241

245.9

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

263842-53-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe