PubChemLite - 3-[2-(tert-butyl)-4-(hydroxymethyl)-5-methylphenylthio]-6-cyclobutyl-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2h-pyran-2-one (C29H36O5S)

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)C4CCC4)O

InChI

InChI=1S/C29H36O5S/c1-18-14-25(23(28(2,3)4)15-20(18)17-30)35-26-24(32)16-29(34-27(26)33,21-6-5-7-21)13-12-19-8-10-22(31)11-9-19/h8-11,14-15,21,30-32H,5-7,12-13,16-17H2,1-4H3

InChIKey

WYEJIOJKLTVZHN-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclobutyl-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]+	497.23561	218.1
[M+Na]+	519.21755	220.1
[M-H]-	495.22105	225.7
[M+NH4]+	514.26215	217.8
[M+K]+	535.19149	219.0
[M+H-H2O]+	479.22559	203.6
[M+HCOO]-	541.22653	223.1
[M+CH3COO]-	555.24218	237.7
[M+Na-2H]-	517.20300	214.2
[M]+	496.22778	228.5
[M]-	496.22888	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.23561

218.1

[M+Na]+

519.21755

220.1

[M-H]-

495.22105

225.7

[M+NH4]+

514.26215

217.8

[M+K]+

535.19149

219.0

[M+H-H2O]+

479.22559

203.6

[M+HCOO]-

541.22653

223.1

[M+CH3COO]-

555.24218

237.7

[M+Na-2H]-

517.20300

214.2

[M]+

496.22778

228.5

[M]-

496.22888

228.5

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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