PubChemLite - Chembl168369 (C32H34N2O6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H34N2O6S2/c1-20-16-28(25(31(2,3)4)17-26(20)34-42(38,39)24-12-8-22(19-33)9-13-24)41-29-27(36)18-32(5,40-30(29)37)15-14-21-6-10-23(35)11-7-21/h6-13,16-17,34-36H,14-15,18H2,1-5H3

InChIKey

LHNJRBKDYMHDNR-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-cyanobenzenesulfonamide

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]+	607.19313	258.8
[M+Na]+	629.17507	266.2
[M-H]-	605.17857	266.1
[M+NH4]+	624.21967	260.3
[M+K]+	645.14901	259.5
[M+H-H2O]+	589.18311	243.7
[M+HCOO]-	651.18405	259.9
[M+CH3COO]-	665.19970	261.3
[M+Na-2H]-	627.16052	257.8
[M]+	606.18530	257.7
[M]-	606.18640	257.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.19313

258.8

[M+Na]+

629.17507

266.2

[M-H]-

605.17857

266.1

[M+NH4]+

624.21967

260.3

[M+K]+

645.14901

259.5

[M+H-H2O]+

589.18311

243.7

[M+HCOO]-

651.18405

259.9

[M+CH3COO]-

665.19970

261.3

[M+Na-2H]-

627.16052

257.8

[M]+

606.18530

257.7

[M]-

606.18640

257.7

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

Chembl168369

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe