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

Structural Information

Molecular Formula

SMILES

CCCCC1(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/C28H37NO4S/c1-6-7-13-28(14-12-19-8-10-20(30)11-9-19)17-23(31)25(26(32)33-28)34-24-15-18(2)22(29)16-21(24)27(3,4)5/h8-11,15-16,30-31H,6-7,12-14,17,29H2,1-5H3

InChIKey

WYMWQCAZSQDEIP-UHFFFAOYSA-N

Compound name

5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-butyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-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	220.0
[M+Na]+	506.23354	225.1
[M-H]-	482.23704	226.6
[M+NH4]+	501.27814	227.4
[M+K]+	522.20748	219.8
[M+H-H2O]+	466.24158	211.5
[M+HCOO]-	528.24252	228.8
[M+CH3COO]-	542.25817	239.4
[M+Na-2H]-	504.21899	217.1
[M]+	483.24377	223.6
[M]-	483.24487	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.25160

220.0

[M+Na]+

506.23354

225.1

[M-H]-

482.23704

226.6

[M+NH4]+

501.27814

227.4

[M+K]+

522.20748

219.8

[M+H-H2O]+

466.24158

211.5

[M+HCOO]-

528.24252

228.8

[M+CH3COO]-

542.25817

239.4

[M+Na-2H]-

504.21899

217.1

[M]+

483.24377

223.6

[M]-

483.24487

223.6

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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