PubChemLite - 3-(2-tert-butyl-4-hydroxymethyl-5-methyl-phenylsulfanyl)-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-6-propyl-5,6-dihydro-pyran-2-one (C28H36O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H36O5S/c1-6-12-28(13-11-19-7-9-21(30)10-8-19)16-23(31)25(26(32)33-28)34-24-14-18(2)20(17-29)15-22(24)27(3,4)5/h7-10,14-15,29-31H,6,11-13,16-17H2,1-5H3

InChIKey

VAUZDWJMGKYAEE-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-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]+	485.23561	218.0
[M+Na]+	507.21755	223.3
[M-H]-	483.22105	223.9
[M+NH4]+	502.26215	225.2
[M+K]+	523.19149	218.4
[M+H-H2O]+	467.22559	209.9
[M+HCOO]-	529.22653	225.3
[M+CH3COO]-	543.24218	234.7
[M+Na-2H]-	505.20300	215.4
[M]+	484.22778	222.9
[M]-	484.22888	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.23561

218.0

[M+Na]+

507.21755

223.3

[M-H]-

483.22105

223.9

[M+NH4]+

502.26215

225.2

[M+K]+

523.19149

218.4

[M+H-H2O]+

467.22559

209.9

[M+HCOO]-

529.22653

225.3

[M+CH3COO]-

543.24218

234.7

[M+Na-2H]-

505.20300

215.4

[M]+

484.22778

222.9

[M]-

484.22888

222.9

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-hydroxymethyl-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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