PubChemLite - 2-[2-(4-aminophenyl)ethyl]-2-tert-butyl-5-[2-tert-butyl-4-(hydroxymethyl)-5-methyl-phenyl]sulfanyl-4-hydroxy-3h-pyran-6-one (C29H39NO4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H39NO4S/c1-18-14-24(22(27(2,3)4)15-20(18)17-31)35-25-23(32)16-29(28(5,6)7,34-26(25)33)13-12-19-8-10-21(30)11-9-19/h8-11,14-15,31-32H,12-13,16-17,30H2,1-7H3

InChIKey

MXNFXYRNERPEIP-UHFFFAOYSA-N

Compound name

2-[2-(4-aminophenyl)ethyl]-2-tert-butyl-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-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]+	498.26726	222.9
[M+Na]+	520.24920	227.9
[M-H]-	496.25270	229.5
[M+NH4]+	515.29380	229.9
[M+K]+	536.22314	223.4
[M+H-H2O]+	480.25724	215.0
[M+HCOO]-	542.25818	229.9
[M+CH3COO]-	556.27383	242.3
[M+Na-2H]-	518.23465	221.2
[M]+	497.25943	226.3
[M]-	497.26053	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.26726

222.9

[M+Na]+

520.24920

227.9

[M-H]-

496.25270

229.5

[M+NH4]+

515.29380

229.9

[M+K]+

536.22314

223.4

[M+H-H2O]+

480.25724

215.0

[M+HCOO]-

542.25818

229.9

[M+CH3COO]-

556.27383

242.3

[M+Na-2H]-

518.23465

221.2

[M]+

497.25943

226.3

[M]-

497.26053

226.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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