PubChemLite - 3-[2-(tert-butyl)-4-(hydroxymethyl)-5-methylphenylthio]-6-(4-fluorophenyl)-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2h-pyran-2-one (C31H33FO5S)

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)C4=CC=C(C=C4)F)O

InChI

InChI=1S/C31H33FO5S/c1-19-15-27(25(30(2,3)4)16-21(19)18-33)38-28-26(35)17-31(37-29(28)36,22-7-9-23(32)10-8-22)14-13-20-5-11-24(34)12-6-20/h5-12,15-16,33-35H,13-14,17-18H2,1-4H3

InChIKey

KKOOBVXWWBFMAP-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-(4-fluorophenyl)-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]+	537.21053	230.7
[M+Na]+	559.19247	236.8
[M-H]-	535.19597	238.6
[M+NH4]+	554.23707	235.3
[M+K]+	575.16641	231.2
[M+H-H2O]+	519.20051	220.0
[M+HCOO]-	581.20145	237.1
[M+CH3COO]-	595.21710	243.6
[M+Na-2H]-	557.17792	227.6
[M]+	536.20270	233.3
[M]-	536.20380	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.21053

230.7

[M+Na]+

559.19247

236.8

[M-H]-

535.19597

238.6

[M+NH4]+

554.23707

235.3

[M+K]+

575.16641

231.2

[M+H-H2O]+

519.20051

220.0

[M+HCOO]-

581.20145

237.1

[M+CH3COO]-

595.21710

243.6

[M+Na-2H]-

557.17792

227.6

[M]+

536.20270

233.3

[M]-

536.20380

233.3

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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