PubChemLite - 2-butyl-5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methyl-phenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3h-pyran-6-one (C30H40O6S)

Structural Information

Molecular Formula

SMILES

CCCCC1(CC(=C(C(=O)O1)SC2=C(C=C(C(=C2)C)OCCO)C(C)(C)C)O)CCC3=CC=C(C=C3)O

InChI

InChI=1S/C30H40O6S/c1-6-7-13-30(14-12-21-8-10-22(32)11-9-21)19-24(33)27(28(34)36-30)37-26-17-20(2)25(35-16-15-31)18-23(26)29(3,4)5/h8-11,17-18,31-33H,6-7,12-16,19H2,1-5H3

InChIKey

SQKFVZGPVURXCS-UHFFFAOYSA-N

Compound name

2-butyl-5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-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]+	529.26188	229.3
[M+Na]+	551.24382	233.2
[M-H]-	527.24732	234.7
[M+NH4]+	546.28842	234.5
[M+K]+	567.21776	228.9
[M+H-H2O]+	511.25186	220.6
[M+HCOO]-	573.25280	236.0
[M+CH3COO]-	587.26845	242.6
[M+Na-2H]-	549.22927	226.2
[M]+	528.25405	236.3
[M]-	528.25515	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.26188

229.3

[M+Na]+

551.24382

233.2

[M-H]-

527.24732

234.7

[M+NH4]+

546.28842

234.5

[M+K]+

567.21776

228.9

[M+H-H2O]+

511.25186

220.6

[M+HCOO]-

573.25280

236.0

[M+CH3COO]-

587.26845

242.6

[M+Na-2H]-

549.22927

226.2

[M]+

528.25405

236.3

[M]-

528.25515

236.3

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

2-butyl-5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methyl-phenyl]sulfanyl-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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