PubChemLite - 3-(2-tert-butyl-5-methyl-phenylsulfanyl)-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-6-isopropyl-5,6-dihydro-pyran-2-one (C27H34O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C(C)C)O

InChI

InChI=1S/C27H34O4S/c1-17(2)27(14-13-19-8-10-20(28)11-9-19)16-22(29)24(25(30)31-27)32-23-15-18(3)7-12-21(23)26(4,5)6/h7-12,15,17,28-29H,13-14,16H2,1-6H3

InChIKey

KEWCSBQGLZFAKW-UHFFFAOYSA-N

Compound name

5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-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]+	455.22505	210.0
[M+Na]+	477.20699	215.4
[M-H]-	453.21049	217.3
[M+NH4]+	472.25159	219.0
[M+K]+	493.18093	211.2
[M+H-H2O]+	437.21503	202.1
[M+HCOO]-	499.21597	218.0
[M+CH3COO]-	513.23162	231.2
[M+Na-2H]-	475.19244	207.5
[M]+	454.21722	214.0
[M]-	454.21832	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.22505

210.0

[M+Na]+

477.20699

215.4

[M-H]-

453.21049

217.3

[M+NH4]+

472.25159

219.0

[M+K]+

493.18093

211.2

[M+H-H2O]+

437.21503

202.1

[M+HCOO]-

499.21597

218.0

[M+CH3COO]-

513.23162

231.2

[M+Na-2H]-

475.19244

207.5

[M]+

454.21722

214.0

[M]-

454.21832

214.0

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-isopropyl-5,6-dihydro-pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe