PubChemLite - 3-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenylsulfanyl]-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-methyl-5,6-dihyropyran-2-one (C29H38O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)(CCC2=CC=C(C=C2)O)C(C)C)SC3=C(C=C(C(=C3)C)CO)C(C)(C)C

InChI

InChI=1S/C29H38O4S/c1-18(2)29(13-12-21-8-10-23(31)11-9-21)16-20(4)26(27(32)33-29)34-25-14-19(3)22(17-30)15-24(25)28(5,6)7/h8-11,14-15,18,30-31H,12-13,16-17H2,1-7H3

InChIKey

WREYDACWHFRINZ-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-[2-(4-hydroxyphenyl)ethyl]-4-methyl-2-propan-2-yl-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]+	483.25636	217.5
[M+Na]+	505.23830	222.8
[M-H]-	481.24180	224.7
[M+NH4]+	500.28290	225.6
[M+K]+	521.21224	218.4
[M+H-H2O]+	465.24634	209.5
[M+HCOO]-	527.24728	224.8
[M+CH3COO]-	541.26293	238.3
[M+Na-2H]-	503.22375	213.6
[M]+	482.24853	222.6
[M]-	482.24963	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.25636

217.5

[M+Na]+

505.23830

222.8

[M-H]-

481.24180

224.7

[M+NH4]+

500.28290

225.6

[M+K]+

521.21224

218.4

[M+H-H2O]+

465.24634

209.5

[M+HCOO]-

527.24728

224.8

[M+CH3COO]-

541.26293

238.3

[M+Na-2H]-

503.22375

213.6

[M]+

482.24853

222.6

[M]-

482.24963

222.6

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-hydroxyethoxy)-5-methylphenylsulfanyl]-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-methyl-5,6-dihyropyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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