PubChemLite - 3-(2-tert-butyl-5-methyl-phenylsulfanyl)-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-5,6-dihydro-pyran-2-one (C29H36O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C4CCCC4)O

InChI

InChI=1S/C29H36O4S/c1-19-9-14-23(28(2,3)4)25(17-19)34-26-24(31)18-29(33-27(26)32,21-7-5-6-8-21)16-15-20-10-12-22(30)13-11-20/h9-14,17,21,30-31H,5-8,15-16,18H2,1-4H3

InChIKey

MAFGPIPTVKUWOD-UHFFFAOYSA-N

Compound name

5-(2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclopentyl-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]+	481.24071	218.0
[M+Na]+	503.22265	222.5
[M-H]-	479.22615	228.1
[M+NH4]+	498.26725	227.4
[M+K]+	519.19659	217.5
[M+H-H2O]+	463.23069	210.6
[M+HCOO]-	525.23163	225.9
[M+CH3COO]-	539.24728	232.7
[M+Na-2H]-	501.20810	213.6
[M]+	480.23288	218.9
[M]-	480.23398	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.24071

218.0

[M+Na]+

503.22265

222.5

[M-H]-

479.22615

228.1

[M+NH4]+

498.26725

227.4

[M+K]+

519.19659

217.5

[M+H-H2O]+

463.23069

210.6

[M+HCOO]-

525.23163

225.9

[M+CH3COO]-

539.24728

232.7

[M+Na-2H]-

501.20810

213.6

[M]+

480.23288

218.9

[M]-

480.23398

218.9

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-methyl-phenylsulfanyl)-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-5,6-dihydro-pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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