PubChemLite - 3-(2-tert-butyl-4-hydroxymethyl-5-methyl-phenylsulfanyl)-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-6-pentyl-5,6-dihydro-pyran-2-one (C30H40O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H40O5S/c1-6-7-8-14-30(15-13-21-9-11-23(32)12-10-21)18-25(33)27(28(34)35-30)36-26-16-20(2)22(19-31)17-24(26)29(3,4)5/h9-12,16-17,31-33H,6-8,13-15,18-19H2,1-5H3

InChIKey

RGUORKXJHSVVLP-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-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]+	513.26692	226.2
[M+Na]+	535.24886	230.6
[M-H]-	511.25236	231.7
[M+NH4]+	530.29346	232.2
[M+K]+	551.22280	225.4
[M+H-H2O]+	495.25690	217.8
[M+HCOO]-	557.25784	232.8
[M+CH3COO]-	571.27349	240.4
[M+Na-2H]-	533.23431	222.8
[M]+	512.25909	231.8
[M]-	512.26019	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.26692

226.2

[M+Na]+

535.24886

230.6

[M-H]-

511.25236

231.7

[M+NH4]+

530.29346

232.2

[M+K]+

551.22280

225.4

[M+H-H2O]+

495.25690

217.8

[M+HCOO]-

557.25784

232.8

[M+CH3COO]-

571.27349

240.4

[M+Na-2H]-

533.23431

222.8

[M]+

512.25909

231.8

[M]-

512.26019

231.8

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-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

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