PubChemLite - 3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]thio}-4-hydroxy-6-isopropyl-6-[2-(3-methyl-2,3-dihydrothien-2-yl)ethyl]-5,6-dihydro-2h-pyran-2-one (C27H38O4S2)

Structural Information

Molecular Formula

SMILES

CC1C=CSC1CCC2(CC(=C(C(=O)O2)SC3=C(C=C(C(=C3)C)CO)C(C)(C)C)O)C(C)C

InChI

InChI=1S/C27H38O4S2/c1-16(2)27(10-8-22-17(3)9-11-32-22)14-21(29)24(25(30)31-27)33-23-12-18(4)19(15-28)13-20(23)26(5,6)7/h9,11-13,16-17,22,28-29H,8,10,14-15H2,1-7H3

InChIKey

PETBESHVUINWNQ-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(3-methyl-2,3-dihydrothiophen-2-yl)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]+	491.22844	214.2
[M+Na]+	513.21038	219.0
[M-H]-	489.21388	220.8
[M+NH4]+	508.25498	224.2
[M+K]+	529.18432	214.0
[M+H-H2O]+	473.21842	209.1
[M+HCOO]-	535.21936	216.7
[M+CH3COO]-	549.23501	236.1
[M+Na-2H]-	511.19583	208.4
[M]+	490.22061	219.4
[M]-	490.22171	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.22844

214.2

[M+Na]+

513.21038

219.0

[M-H]-

489.21388

220.8

[M+NH4]+

508.25498

224.2

[M+K]+

529.18432

214.0

[M+H-H2O]+

473.21842

209.1

[M+HCOO]-

535.21936

216.7

[M+CH3COO]-

549.23501

236.1

[M+Na-2H]-

511.19583

208.4

[M]+

490.22061

219.4

[M]-

490.22171

219.4

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-methylphenyl]thio}-4-hydroxy-6-isopropyl-6-[2-(3-methyl-2,3-dihydrothien-2-yl)ethyl]-5,6-dihydro-2h-pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe