PubChemLite - 5-(3-tert-butylbenzothiophen-2-yl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3h-pyran-6-one (C31H30O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=C(SC2=CC=CC=C21)SC3=C(CC(OC3=O)(CCC4=CC=CC=C4)C5=CC=CC=C5)O

InChI

InChI=1S/C31H30O3S2/c1-30(2,3)26-23-16-10-11-17-25(23)35-29(26)36-27-24(32)20-31(34-28(27)33,22-14-8-5-9-15-22)19-18-21-12-6-4-7-13-21/h4-17,32H,18-20H2,1-3H3

InChIKey

JLRXBJDMUOVOQW-UHFFFAOYSA-N

Compound name

5-[(3-tert-butyl-1-benzothiophen-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]+	515.17092	224.6
[M+Na]+	537.15286	232.8
[M-H]-	513.15636	236.8
[M+NH4]+	532.19746	234.6
[M+K]+	553.12680	226.0
[M+H-H2O]+	497.16090	216.7
[M+HCOO]-	559.16184	232.6
[M+CH3COO]-	573.17749	232.4
[M+Na-2H]-	535.13831	224.7
[M]+	514.16309	229.9
[M]-	514.16419	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.17092

224.6

[M+Na]+

537.15286

232.8

[M-H]-

513.15636

236.8

[M+NH4]+

532.19746

234.6

[M+K]+

553.12680

226.0

[M+H-H2O]+

497.16090

216.7

[M+HCOO]-

559.16184

232.6

[M+CH3COO]-

573.17749

232.4

[M+Na-2H]-

535.13831

224.7

[M]+

514.16309

229.9

[M]-

514.16419

229.9

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

5-(3-tert-butylbenzothiophen-2-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