PubChemLite - 5-(6-tert-butylindan-5-yl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3h-pyran-6-one (C32H34O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=C(C=C2CCCC2=C1)SC3=C(CC(OC3=O)(CCC4=CC=CC=C4)C5=CC=CC=C5)O

InChI

InChI=1S/C32H34O3S/c1-31(2,3)26-19-23-13-10-14-24(23)20-28(26)36-29-27(33)21-32(35-30(29)34,25-15-8-5-9-16-25)18-17-22-11-6-4-7-12-22/h4-9,11-12,15-16,19-20,33H,10,13-14,17-18,21H2,1-3H3

InChIKey

ZSZUHODSZZDUJL-UHFFFAOYSA-N

Compound name

5-[(6-tert-butyl-2,3-dihydro-1H-inden-5-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]+	499.23015	225.0
[M+Na]+	521.21209	230.5
[M-H]-	497.21559	236.9
[M+NH4]+	516.25669	234.8
[M+K]+	537.18603	224.5
[M+H-H2O]+	481.22013	215.9
[M+HCOO]-	543.22107	234.3
[M+CH3COO]-	557.23672	232.1
[M+Na-2H]-	519.19754	222.9
[M]+	498.22232	226.6
[M]-	498.22342	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.23015

225.0

[M+Na]+

521.21209

230.5

[M-H]-

497.21559

236.9

[M+NH4]+

516.25669

234.8

[M+K]+

537.18603

224.5

[M+H-H2O]+

481.22013

215.9

[M+HCOO]-

543.22107

234.3

[M+CH3COO]-

557.23672

232.1

[M+Na-2H]-

519.19754

222.9

[M]+

498.22232

226.6

[M]-

498.22342

226.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe