PubChemLite - 3-(2-tert-butyl-5-methyl-phenylsulfanyl)-6-cyclopropyl-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-5,6-dihydro-pyran-2-one (C27H32O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C4CC4)O

InChI

InChI=1S/C27H32O4S/c1-17-5-12-21(26(2,3)4)23(15-17)32-24-22(29)16-27(19-8-9-19,31-25(24)30)14-13-18-6-10-20(28)11-7-18/h5-7,10-12,15,19,28-29H,8-9,13-14,16H2,1-4H3

InChIKey

UBJVZBBVVLUANV-UHFFFAOYSA-N

Compound name

5-(2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclopropyl-4-hydroxy-2-[2-(4-hydroxyphenyl)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]+	453.20940	198.5
[M+Na]+	475.19134	205.6
[M-H]-	451.19484	209.1
[M+NH4]+	470.23594	203.1
[M+K]+	491.16528	201.7
[M+H-H2O]+	435.19938	191.0
[M+HCOO]-	497.20032	208.3
[M+CH3COO]-	511.21597	230.1
[M+Na-2H]-	473.17679	198.2
[M]+	452.20157	204.4
[M]-	452.20267	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.20940

198.5

[M+Na]+

475.19134

205.6

[M-H]-

451.19484

209.1

[M+NH4]+

470.23594

203.1

[M+K]+

491.16528

201.7

[M+H-H2O]+

435.19938

191.0

[M+HCOO]-

497.20032

208.3

[M+CH3COO]-

511.21597

230.1

[M+Na-2H]-

473.17679

198.2

[M]+

452.20157

204.4

[M]-

452.20267

204.4

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-5-methyl-phenylsulfanyl)-6-cyclopropyl-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-5,6-dihydro-pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe