PubChemLite - 3-(2-tert-butyl-5-methyl-phenylsulfanyl)-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-6-pentyl-5,6-dihydro-pyran-2-one (C29H38O4S)

Structural Information

Molecular Formula

SMILES

CCCCCC1(CC(=C(C(=O)O1)SC2=C(C=CC(=C2)C)C(C)(C)C)O)CCC3=CC=C(C=C3)O

InChI

InChI=1S/C29H38O4S/c1-6-7-8-16-29(17-15-21-10-12-22(30)13-11-21)19-24(31)26(27(32)33-29)34-25-18-20(2)9-14-23(25)28(3,4)5/h9-14,18,30-31H,6-8,15-17,19H2,1-5H3

InChIKey

GQGWFJWNXKLYLO-UHFFFAOYSA-N

Compound name

5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-pentyl-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	219.4
[M+Na]+	505.23830	224.3
[M-H]-	481.24180	226.2
[M+NH4]+	500.28290	227.3
[M+K]+	521.21224	219.0
[M+H-H2O]+	465.24634	210.8
[M+HCOO]-	527.24728	227.8
[M+CH3COO]-	541.26293	236.0
[M+Na-2H]-	503.22375	216.9
[M]+	482.24853	224.5
[M]-	482.24963	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.25636

219.4

[M+Na]+

505.23830

224.3

[M-H]-

481.24180

226.2

[M+NH4]+

500.28290

227.3

[M+K]+

521.21224

219.0

[M+H-H2O]+

465.24634

210.8

[M+HCOO]-

527.24728

227.8

[M+CH3COO]-

541.26293

236.0

[M+Na-2H]-

503.22375

216.9

[M]+

482.24853

224.5

[M]-

482.24963

224.5

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-5-methyl-phenylsulfanyl)-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-6-pentyl-5,6-dihydro-pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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