PubChemLite - 5-(7-tert-butyltetralin-6-yl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3h-pyran-6-one (C33H36O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=C(C=C2CCCCC2=C1)SC3=C(CC(OC3=O)(CCC4=CC=CC=C4)C5=CC=CC=C5)O

InChI

InChI=1S/C33H36O3S/c1-32(2,3)27-20-24-14-10-11-15-25(24)21-29(27)37-30-28(34)22-33(36-31(30)35,26-16-8-5-9-17-26)19-18-23-12-6-4-7-13-23/h4-9,12-13,16-17,20-21,34H,10-11,14-15,18-19,22H2,1-3H3

InChIKey

YOVGLXLVMURVPD-UHFFFAOYSA-N

Compound name

5-[(3-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)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]+	513.24578	227.9
[M+Na]+	535.22772	231.6
[M-H]-	511.23122	238.5
[M+NH4]+	530.27232	234.8
[M+K]+	551.20166	225.7
[M+H-H2O]+	495.23576	216.5
[M+HCOO]-	557.23670	234.3
[M+CH3COO]-	571.25235	233.5
[M+Na-2H]-	533.21317	227.2
[M]+	512.23795	227.1
[M]-	512.23905	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.24578

227.9

[M+Na]+

535.22772

231.6

[M-H]-

511.23122

238.5

[M+NH4]+

530.27232

234.8

[M+K]+

551.20166

225.7

[M+H-H2O]+

495.23576

216.5

[M+HCOO]-

557.23670

234.3

[M+CH3COO]-

571.25235

233.5

[M+Na-2H]-

533.21317

227.2

[M]+

512.23795

227.1

[M]-

512.23905

227.1

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

5-(7-tert-butyltetralin-6-yl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3h-pyran-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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