PubChemLite - 2-tert-butyl-5-[2-tert-butyl-4-(hydroxymethyl)-5-methyl-phenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3h-pyran-6-one (C29H38O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C(C)(C)C)O

InChI

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

InChIKey

WYFHLYYWZXFOMM-UHFFFAOYSA-N

Compound name

2-tert-butyl-5-[2-tert-butyl-4-(hydroxymethyl)-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]+	499.25128	220.8
[M+Na]+	521.23322	225.9
[M-H]-	497.23672	226.8
[M+NH4]+	516.27782	227.6
[M+K]+	537.20716	221.8
[M+H-H2O]+	481.24126	213.3
[M+HCOO]-	543.24220	226.3
[M+CH3COO]-	557.25785	237.6
[M+Na-2H]-	519.21867	219.5
[M]+	498.24345	225.6
[M]-	498.24455	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.25128

220.8

[M+Na]+

521.23322

225.9

[M-H]-

497.23672

226.8

[M+NH4]+

516.27782

227.6

[M+K]+

537.20716

221.8

[M+H-H2O]+

481.24126

213.3

[M+HCOO]-

543.24220

226.3

[M+CH3COO]-

557.25785

237.6

[M+Na-2H]-

519.21867

219.5

[M]+

498.24345

225.6

[M]-

498.24455

225.6

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

2-tert-butyl-5-[2-tert-butyl-4-(hydroxymethyl)-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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