PubChemLite - 3-[4-amino-2-(tert-butyl)-5-methylphenylthio]-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-propyl-5,6-dihydro-2h-pyran-2-one (C27H35NO4S)

Structural Information

Molecular Formula

SMILES

CCCC1(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/C27H35NO4S/c1-6-12-27(13-11-18-7-9-19(29)10-8-18)16-22(30)24(25(31)32-27)33-23-14-17(2)21(28)15-20(23)26(3,4)5/h7-10,14-15,29-30H,6,11-13,16,28H2,1-5H3

InChIKey

SRWXYAOQGMXJLW-UHFFFAOYSA-N

Compound name

5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-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]+	470.23595	215.9
[M+Na]+	492.21789	221.5
[M-H]-	468.22139	222.7
[M+NH4]+	487.26249	223.9
[M+K]+	508.19183	216.4
[M+H-H2O]+	452.22593	207.6
[M+HCOO]-	514.22687	225.0
[M+CH3COO]-	528.24252	236.6
[M+Na-2H]-	490.20334	213.4
[M]+	469.22812	219.1
[M]-	469.22922	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.23595

215.9

[M+Na]+

492.21789

221.5

[M-H]-

468.22139

222.7

[M+NH4]+

487.26249

223.9

[M+K]+

508.19183

216.4

[M+H-H2O]+

452.22593

207.6

[M+HCOO]-

514.22687

225.0

[M+CH3COO]-

528.24252

236.6

[M+Na-2H]-

490.20334

213.4

[M]+

469.22812

219.1

[M]-

469.22922

219.1

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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