PubChemLite - 3-[2-tert-butyl-4-(2-hydroxy-ethoxy)-5-methyl-phenylsulfanyl]-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-6-propyl-5,6-dihydro-pyran-2-one (C29H38O6S)

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)SC2=C(C=C(C(=C2)C)OCCO)C(C)(C)C)O)CCC3=CC=C(C=C3)O

InChI

InChI=1S/C29H38O6S/c1-6-12-29(13-11-20-7-9-21(31)10-8-20)18-23(32)26(27(33)35-29)36-25-16-19(2)24(34-15-14-30)17-22(25)28(3,4)5/h7-10,16-17,30-32H,6,11-15,18H2,1-5H3

InChIKey

FKPKQPWVJXNGSS-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(2-hydroxyethoxy)-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]+	515.24618	225.2
[M+Na]+	537.22812	229.6
[M-H]-	513.23162	230.8
[M+NH4]+	532.27272	231.0
[M+K]+	553.20206	225.5
[M+H-H2O]+	497.23616	216.7
[M+HCOO]-	559.23710	232.3
[M+CH3COO]-	573.25275	239.7
[M+Na-2H]-	535.21357	222.6
[M]+	514.23835	231.9
[M]-	514.23945	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.24618

225.2

[M+Na]+

537.22812

229.6

[M-H]-

513.23162

230.8

[M+NH4]+

532.27272

231.0

[M+K]+

553.20206

225.5

[M+H-H2O]+

497.23616

216.7

[M+HCOO]-

559.23710

232.3

[M+CH3COO]-

573.25275

239.7

[M+Na-2H]-

535.21357

222.6

[M]+

514.23835

231.9

[M]-

514.23945

231.9

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

3-[2-tert-butyl-4-(2-hydroxy-ethoxy)-5-methyl-phenylsulfanyl]-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-6-propyl-5,6-dihydro-pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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