PubChemLite - 3-(2-tert-butyl-4-hydroxymethyl-5-methyl-phenylsulfanyl)-4-hydroxy-6-isopropyl-6-phenethyl-5,6-dihydro-pyran-2-one (C28H36O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C(C)C)O

InChI

InChI=1S/C28H36O4S/c1-18(2)28(13-12-20-10-8-7-9-11-20)16-23(30)25(26(31)32-28)33-24-14-19(3)21(17-29)15-22(24)27(4,5)6/h7-11,14-15,18,29-30H,12-13,16-17H2,1-6H3

InChIKey

SXBVAPFCDUTBRW-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-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]+	469.24071	214.2
[M+Na]+	491.22265	219.2
[M-H]-	467.22615	221.3
[M+NH4]+	486.26725	222.6
[M+K]+	507.19659	214.8
[M+H-H2O]+	451.23069	206.1
[M+HCOO]-	513.23163	221.9
[M+CH3COO]-	527.24728	234.1
[M+Na-2H]-	489.20810	211.3
[M]+	468.23288	218.5
[M]-	468.23398	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.24071

214.2

[M+Na]+

491.22265

219.2

[M-H]-

467.22615

221.3

[M+NH4]+

486.26725

222.6

[M+K]+

507.19659

214.8

[M+H-H2O]+

451.23069

206.1

[M+HCOO]-

513.23163

221.9

[M+CH3COO]-

527.24728

234.1

[M+Na-2H]-

489.20810

211.3

[M]+

468.23288

218.5

[M]-

468.23398

218.5

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-methyl-phenylsulfanyl)-4-hydroxy-6-isopropyl-6-phenethyl-5,6-dihydro-pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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