PubChemLite - 263842-62-2 (C31H34ClNO6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H34ClNO6S2/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

HZOIXLXNRZHARS-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-chlorobenzenesulfonamide

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]+	616.15888	239.6
[M+Na]+	638.14082	245.0
[M-H]-	614.14432	249.0
[M+NH4]+	633.18542	242.3
[M+K]+	654.11476	239.2
[M+H-H2O]+	598.14886	231.3
[M+HCOO]-	660.14980	239.5
[M+CH3COO]-	674.16545	256.5
[M+Na-2H]-	636.12627	241.0
[M]+	615.15105	246.8
[M]-	615.15215	246.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.15888

239.6

[M+Na]+

638.14082

245.0

[M-H]-

614.14432

249.0

[M+NH4]+

633.18542

242.3

[M+K]+

654.11476

239.2

[M+H-H2O]+

598.14886

231.3

[M+HCOO]-

660.14980

239.5

[M+CH3COO]-

674.16545

256.5

[M+Na-2H]-

636.12627

241.0

[M]+

615.15105

246.8

[M]-

615.15215

246.8

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

263842-62-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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