PubChemLite - 3-[2-(tert-butyl)-4-(hydroxymethyl)-5-methylphenylthio]-4-hydroxy-6-[2-(4-hydroxy-3-methylphenyl)ethyl]-6-(methylethyl)-5,6-dihydro-2h-pyran-2-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/c1-17(2)29(11-10-20-8-9-23(31)19(4)12-20)15-24(32)26(27(33)34-29)35-25-13-18(3)21(16-30)14-22(25)28(5,6)7/h8-9,12-14,17,30-32H,10-11,15-16H2,1-7H3

InChIKey

URYCYHIKRYQZHI-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxy-3-methylphenyl)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	220.3
[M+Na]+	521.23322	225.5
[M-H]-	497.23672	226.3
[M+NH4]+	516.27782	227.1
[M+K]+	537.20716	221.4
[M+H-H2O]+	481.24126	212.6
[M+HCOO]-	543.24220	226.1
[M+CH3COO]-	557.25785	239.9
[M+Na-2H]-	519.21867	215.8
[M]+	498.24345	225.4
[M]-	498.24455	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.25128

220.3

[M+Na]+

521.23322

225.5

[M-H]-

497.23672

226.3

[M+NH4]+

516.27782

227.1

[M+K]+

537.20716

221.4

[M+H-H2O]+

481.24126

212.6

[M+HCOO]-

543.24220

226.1

[M+CH3COO]-

557.25785

239.9

[M+Na-2H]-

519.21867

215.8

[M]+

498.24345

225.4

[M]-

498.24455

225.5

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-(hydroxymethyl)-5-methylphenylthio]-4-hydroxy-6-[2-(4-hydroxy-3-methylphenyl)ethyl]-6-(methylethyl)-5,6-dihydro-2h-pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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