PubChemLite - 3-[2-tert-butyl-4-(2-hydroxy-ethoxy)-5-methyl-phenylsulfanyl]-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-6-pentyl-5,6-dihydro-pyran-2-one (C31H42O6S)

Structural Information

Molecular Formula

SMILES

CCCCCC1(CC(=C(C(=O)O1)SC2=C(C=C(C(=C2)C)OCCO)C(C)(C)C)O)CCC3=CC=C(C=C3)O

InChI

InChI=1S/C31H42O6S/c1-6-7-8-14-31(15-13-22-9-11-23(33)12-10-22)20-25(34)28(29(35)37-31)38-27-18-21(2)26(36-17-16-32)19-24(27)30(3,4)5/h9-12,18-19,32-34H,6-8,13-17,20H2,1-5H3

InChIKey

XCCWDAVGVBOLMC-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-pentyl-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]+	543.27748	233.4
[M+Na]+	565.25942	236.8
[M-H]-	541.26292	238.5
[M+NH4]+	560.30402	237.9
[M+K]+	581.23336	232.3
[M+H-H2O]+	525.26746	224.5
[M+HCOO]-	587.26840	239.8
[M+CH3COO]-	601.28405	245.4
[M+Na-2H]-	563.24487	229.9
[M]+	542.26965	240.6
[M]-	542.27075	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.27748

233.4

[M+Na]+

565.25942

236.8

[M-H]-

541.26292

238.5

[M+NH4]+

560.30402

237.9

[M+K]+

581.23336

232.3

[M+H-H2O]+

525.26746

224.5

[M+HCOO]-

587.26840

239.8

[M+CH3COO]-

601.28405

245.4

[M+Na-2H]-

563.24487

229.9

[M]+

542.26965

240.6

[M]-

542.27075

240.6

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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