PubChemLite - 263842-71-3 (C34H38N2O5S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H38N2O5S2/c1-22(2)34(16-15-24-11-8-7-9-12-24)20-29(37)31(32(38)41-34)42-30-17-23(3)28(19-27(30)33(4,5)6)36-43(39,40)26-14-10-13-25(18-26)21-35/h7-14,17-19,22,36-37H,15-16,20H2,1-6H3

InChIKey

RZCZJSZQEQDJCN-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]-3-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]+	619.22948	262.4
[M+Na]+	641.21142	269.0
[M-H]-	617.21492	270.3
[M+NH4]+	636.25602	263.9
[M+K]+	657.18536	262.1
[M+H-H2O]+	601.21946	246.8
[M+HCOO]-	663.22040	263.3
[M+CH3COO]-	677.23605	265.4
[M+Na-2H]-	639.19687	260.2
[M]+	618.22165	261.3
[M]-	618.22275	261.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.22948

262.4

[M+Na]+

641.21142

269.0

[M-H]-

617.21492

270.3

[M+NH4]+

636.25602

263.9

[M+K]+

657.18536

262.1

[M+H-H2O]+

601.21946

246.8

[M+HCOO]-

663.22040

263.3

[M+CH3COO]-

677.23605

265.4

[M+Na-2H]-

639.19687

260.2

[M]+

618.22165

261.3

[M]-

618.22275

261.3

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

263842-71-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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