PubChemLite - Chembl122547 (C32H36O3S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=C(C=C1)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C4=CC=CC=C4)O

InChI

InChI=1S/C32H36O3S/c1-22(2)24-16-17-26(31(3,4)5)28(20-24)36-29-27(33)21-32(35-30(29)34,25-14-10-7-11-15-25)19-18-23-12-8-6-9-13-23/h6-17,20,22,33H,18-19,21H2,1-5H3

InChIKey

DVYXNEQNCCJJBX-UHFFFAOYSA-N

Compound name

5-(2-tert-butyl-5-propan-2-ylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-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]+	501.24581	225.0
[M+Na]+	523.22775	229.5
[M-H]-	499.23125	235.8
[M+NH4]+	518.27235	231.8
[M+K]+	539.20169	224.2
[M+H-H2O]+	483.23579	214.5
[M+HCOO]-	545.23673	233.9
[M+CH3COO]-	559.25238	240.5
[M+Na-2H]-	521.21320	222.7
[M]+	500.23798	227.5
[M]-	500.23908	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.24581

225.0

[M+Na]+

523.22775

229.5

[M-H]-

499.23125

235.8

[M+NH4]+

518.27235

231.8

[M+K]+

539.20169

224.2

[M+H-H2O]+

483.23579

214.5

[M+HCOO]-

545.23673

233.9

[M+CH3COO]-

559.25238

240.5

[M+Na-2H]-

521.21320

222.7

[M]+

500.23798

227.5

[M]-

500.23908

227.5

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

Chembl122547

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe