PubChemLite - 3-[2-tert-butyl-4-(2-hydroxy-ethoxy)-5-methyl-phenylsulfanyl]-4-hydroxy-6-isopropyl-6-phenethyl-5,6-dihydro-pyran-2-one (C29H38O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OCCO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C(C)C)O

InChI

InChI=1S/C29H38O5S/c1-19(2)29(13-12-21-10-8-7-9-11-21)18-23(31)26(27(32)34-29)35-25-16-20(3)24(33-15-14-30)17-22(25)28(4,5)6/h7-11,16-17,19,30-31H,12-15,18H2,1-6H3

InChIKey

QJPUSFBLQNJLHR-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)-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	221.8
[M+Na]+	521.23322	226.0
[M-H]-	497.23672	228.6
[M+NH4]+	516.27782	228.8
[M+K]+	537.20716	222.3
[M+H-H2O]+	481.24126	213.3
[M+HCOO]-	543.24220	229.3
[M+CH3COO]-	557.25785	239.1
[M+Na-2H]-	519.21867	218.8
[M]+	498.24345	227.8
[M]-	498.24455	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.25128

221.8

[M+Na]+

521.23322

226.0

[M-H]-

497.23672

228.6

[M+NH4]+

516.27782

228.8

[M+K]+

537.20716

222.3

[M+H-H2O]+

481.24126

213.3

[M+HCOO]-

543.24220

229.3

[M+CH3COO]-

557.25785

239.1

[M+Na-2H]-

519.21867

218.8

[M]+

498.24345

227.8

[M]-

498.24455

227.8

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-4-(2-hydroxy-ethoxy)-5-methyl-phenylsulfanyl]-4-hydroxy-6-isopropyl-6-phenethyl-5,6-dihydro-pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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