PubChemLite - 3-[4-amino-2-(tert-butyl)-5-methylphenylthio]-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-isobutyl-5,6-dihydro-2h-pyran-2-one (C28H37NO4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)CC(C)C)O

InChI

InChI=1S/C28H37NO4S/c1-17(2)15-28(12-11-19-7-9-20(30)10-8-19)16-23(31)25(26(32)33-28)34-24-13-18(3)22(29)14-21(24)27(4,5)6/h7-10,13-14,17,30-31H,11-12,15-16,29H2,1-6H3

InChIKey

MOROFWVKSWDJNA-UHFFFAOYSA-N

Compound name

5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-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]+	484.25160	219.2
[M+Na]+	506.23354	224.0
[M-H]-	482.23704	225.8
[M+NH4]+	501.27814	226.5
[M+K]+	522.20748	219.4
[M+H-H2O]+	466.24158	211.0
[M+HCOO]-	528.24252	227.0
[M+CH3COO]-	542.25817	240.4
[M+Na-2H]-	504.21899	215.4
[M]+	483.24377	222.3
[M]-	483.24487	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.25160

219.2

[M+Na]+

506.23354

224.0

[M-H]-

482.23704

225.8

[M+NH4]+

501.27814

226.5

[M+K]+

522.20748

219.4

[M+H-H2O]+

466.24158

211.0

[M+HCOO]-

528.24252

227.0

[M+CH3COO]-

542.25817

240.4

[M+Na-2H]-

504.21899

215.4

[M]+

483.24377

222.3

[M]-

483.24487

222.3

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-isobutyl-5,6-dihydro-2h-pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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