PubChemLite - 2-[2-(4-amino-2-methyl-phenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methyl-phenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3h-pyran-6-one (C32H43NO4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=C(C=C(C=C3)N)C)C4CCCCC4)O

InChI

InChI=1S/C32H43NO4S/c1-20-15-25(33)12-11-22(20)13-14-32(24-9-7-6-8-10-24)18-27(35)29(30(36)37-32)38-28-16-21(2)23(19-34)17-26(28)31(3,4)5/h11-12,15-17,24,34-35H,6-10,13-14,18-19,33H2,1-5H3

InChIKey

PWFVKHSGMRPFED-UHFFFAOYSA-N

Compound name

2-[2-(4-amino-2-methylphenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one

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]+	538.29854	233.7
[M+Na]+	560.28048	236.2
[M-H]-	536.28398	242.0
[M+NH4]+	555.32508	238.3
[M+K]+	576.25442	231.0
[M+H-H2O]+	520.28852	224.0
[M+HCOO]-	582.28946	238.2
[M+CH3COO]-	596.30511	249.9
[M+Na-2H]-	558.26593	228.3
[M]+	537.29071	232.3
[M]-	537.29181	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.29854

233.7

[M+Na]+

560.28048

236.2

[M-H]-

536.28398

242.0

[M+NH4]+

555.32508

238.3

[M+K]+

576.25442

231.0

[M+H-H2O]+

520.28852

224.0

[M+HCOO]-

582.28946

238.2

[M+CH3COO]-

596.30511

249.9

[M+Na-2H]-

558.26593

228.3

[M]+

537.29071

232.3

[M]-

537.29181

232.3

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

2-[2-(4-amino-2-methyl-phenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methyl-phenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3h-pyran-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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