PubChemLite - 5-(2-tert-butyl-5-methyl-phenyl)sulfanyl-2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3h-pyran-6-one (C30H38O4S)

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)C4CCCCC4)O

InChI

InChI=1S/C30H38O4S/c1-20-10-15-24(29(2,3)4)26(18-20)35-27-25(32)19-30(34-28(27)33,22-8-6-5-7-9-22)17-16-21-11-13-23(31)14-12-21/h10-15,18,22,31-32H,5-9,16-17,19H2,1-4H3

InChIKey

FRQFHEFKQHYNDY-UHFFFAOYSA-N

Compound name

5-(2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-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]+	495.25636	221.6
[M+Na]+	517.23830	224.4
[M-H]-	493.24180	230.5
[M+NH4]+	512.28290	228.1
[M+K]+	533.21224	219.5
[M+H-H2O]+	477.24634	212.0
[M+HCOO]-	539.24728	226.7
[M+CH3COO]-	553.26293	236.5
[M+Na-2H]-	515.22375	218.2
[M]+	494.24853	220.2
[M]-	494.24963	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.25636

221.6

[M+Na]+

517.23830

224.4

[M-H]-

493.24180

230.5

[M+NH4]+

512.28290

228.1

[M+K]+

533.21224

219.5

[M+H-H2O]+

477.24634

212.0

[M+HCOO]-

539.24728

226.7

[M+CH3COO]-

553.26293

236.5

[M+Na-2H]-

515.22375

218.2

[M]+

494.24853

220.2

[M]-

494.24963

220.2

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

5-(2-tert-butyl-5-methyl-phenyl)sulfanyl-2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3h-pyran-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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