PubChemLite - 3-[2-(tert-butyl)-4-(hydroxymethyl)-5-methylphenylthio]-4-hydroxy-6-(methylethyl)-6-{2-[4-(methylethyl)(1,3-thiazol-2-yl)]ethyl}-5h-6-hydropyran-2-one (C28H39NO4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=NC(=CS3)C(C)C)C(C)C)O

InChI

InChI=1S/C28H39NO4S2/c1-16(2)21-15-34-24(29-21)9-10-28(17(3)4)13-22(31)25(26(32)33-28)35-23-11-18(5)19(14-30)12-20(23)27(6,7)8/h11-12,15-17,30-31H,9-10,13-14H2,1-8H3

InChIKey

GXPILWYRWJSSTM-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-2-[2-(4-propan-2-yl-1,3-thiazol-2-yl)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]+	518.23934	220.3
[M+Na]+	540.22128	225.2
[M-H]-	516.22478	225.9
[M+NH4]+	535.26588	227.8
[M+K]+	556.19522	220.3
[M+H-H2O]+	500.22932	214.5
[M+HCOO]-	562.23026	221.6
[M+CH3COO]-	576.24591	241.9
[M+Na-2H]-	538.20673	213.9
[M]+	517.23151	226.9
[M]-	517.23261	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.23934

220.3

[M+Na]+

540.22128

225.2

[M-H]-

516.22478

225.9

[M+NH4]+

535.26588

227.8

[M+K]+

556.19522

220.3

[M+H-H2O]+

500.22932

214.5

[M+HCOO]-

562.23026

221.6

[M+CH3COO]-

576.24591

241.9

[M+Na-2H]-

538.20673

213.9

[M]+

517.23151

226.9

[M]-

517.23261

226.9

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]-4-hydroxy-6-(methylethyl)-6-{2-[4-(methylethyl)(1,3-thiazol-2-yl)]ethyl}-5h-6-hydropyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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