PubChemLite - 3-[2-(tert-butyl)-5-ethyl-4-(hydroxymethyl)phenylthio]-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-(methylethyl)-5,6-dihydro-2h-pyran-2-one (C29H38O5S)

Structural Information

Molecular Formula

SMILES

CCC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C(C)C)O

InChI

InChI=1S/C29H38O5S/c1-7-20-15-25(23(28(4,5)6)14-21(20)17-30)35-26-24(32)16-29(18(2)3,34-27(26)33)13-12-19-8-10-22(31)11-9-19/h8-11,14-15,18,30-32H,7,12-13,16-17H2,1-6H3

InChIKey

NLXZZKABXXTRQV-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-5-ethyl-4-(hydroxymethyl)phenyl]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]+	499.25128	221.1
[M+Na]+	521.23322	225.5
[M-H]-	497.23672	226.8
[M+NH4]+	516.27782	227.6
[M+K]+	537.20716	221.2
[M+H-H2O]+	481.24126	213.2
[M+HCOO]-	543.24220	227.0
[M+CH3COO]-	557.25785	238.5
[M+Na-2H]-	519.21867	217.2
[M]+	498.24345	225.8
[M]-	498.24455	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.25128

221.1

[M+Na]+

521.23322

225.5

[M-H]-

497.23672

226.8

[M+NH4]+

516.27782

227.6

[M+K]+

537.20716

221.2

[M+H-H2O]+

481.24126

213.2

[M+HCOO]-

543.24220

227.0

[M+CH3COO]-

557.25785

238.5

[M+Na-2H]-

519.21867

217.2

[M]+

498.24345

225.8

[M]-

498.24455

225.8

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-ethyl-4-(hydroxymethyl)phenylthio]-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-(methylethyl)-5,6-dihydro-2h-pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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