PubChemLite - 3-[4-amino-2-(tert-butyl)-5-methylphenylthio]-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-penyl-5,6-dihydro-2h-pyran-2-one (C29H39NO4S)

Structural Information

Molecular Formula

SMILES

CCCCCC1(CC(=C(C(=O)O1)SC2=C(C=C(C(=C2)C)N)C(C)(C)C)O)CCC3=CC=C(C=C3)O

InChI

InChI=1S/C29H39NO4S/c1-6-7-8-14-29(15-13-20-9-11-21(31)12-10-20)18-24(32)26(27(33)34-29)35-25-16-19(2)23(30)17-22(25)28(3,4)5/h9-12,16-17,31-32H,6-8,13-15,18,30H2,1-5H3

InChIKey

OORARGNNAZWMAE-UHFFFAOYSA-N

Compound name

5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-pentyl-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	224.1
[M+Na]+	520.24920	228.7
[M-H]-	496.25270	230.4
[M+NH4]+	515.29380	230.9
[M+K]+	536.22314	223.3
[M+H-H2O]+	480.25724	215.4
[M+HCOO]-	542.25818	232.6
[M+CH3COO]-	556.27383	242.3
[M+Na-2H]-	518.23465	220.7
[M]+	497.25943	227.9
[M]-	497.26053	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.26726

224.1

[M+Na]+

520.24920

228.7

[M-H]-

496.25270

230.4

[M+NH4]+

515.29380

230.9

[M+K]+

536.22314

223.3

[M+H-H2O]+

480.25724

215.4

[M+HCOO]-

542.25818

232.6

[M+CH3COO]-

556.27383

242.3

[M+Na-2H]-

518.23465

220.7

[M]+

497.25943

227.9

[M]-

497.26053

227.9

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

3-[4-amino-2-(tert-butyl)-5-methylphenylthio]-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-penyl-5,6-dihydro-2h-pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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