PubChemLite - 3-[4-(dimethylamino)-2-(tert-butyl)-5-methylphenylthio]-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-(methylethyl)-5,6-dihydro-2h-pyran-2-one (C29H39NO4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N(C)C)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C(C)C)O

InChI

InChI=1S/C29H39NO4S/c1-18(2)29(14-13-20-9-11-21(31)12-10-20)17-24(32)26(27(33)34-29)35-25-15-19(3)23(30(7)8)16-22(25)28(4,5)6/h9-12,15-16,18,31-32H,13-14,17H2,1-8H3

InChIKey

LCTDZKSHVGFJBF-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(dimethylamino)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-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]+	498.26726	221.3
[M+Na]+	520.24920	225.7
[M-H]-	496.25270	229.7
[M+NH4]+	515.29380	228.9
[M+K]+	536.22314	222.8
[M+H-H2O]+	480.25724	212.8
[M+HCOO]-	542.25818	229.9
[M+CH3COO]-	556.27383	246.7
[M+Na-2H]-	518.23465	217.5
[M]+	497.25943	226.8
[M]-	497.26053	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.26726

221.3

[M+Na]+

520.24920

225.7

[M-H]-

496.25270

229.7

[M+NH4]+

515.29380

228.9

[M+K]+

536.22314

222.8

[M+H-H2O]+

480.25724

212.8

[M+HCOO]-

542.25818

229.9

[M+CH3COO]-

556.27383

246.7

[M+Na-2H]-

518.23465

217.5

[M]+

497.25943

226.8

[M]-

497.26053

226.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-[4-(dimethylamino)-2-(tert-butyl)-5-methylphenylthio]-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-(methylethyl)-5,6-dihydro-2h-pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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