PubChemLite - 197915-44-9 (C32H36O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C4=CC=C(C=C4)OC)O

InChI

InChI=1S/C32H36O6S/c1-20-16-28(26(31(2,3)4)17-22(20)19-33)39-29-27(35)18-32(38-30(29)36,23-8-12-25(37-5)13-9-23)15-14-21-6-10-24(34)11-7-21/h6-13,16-17,33-35H,14-15,18-19H2,1-5H3

InChIKey

XDGKWEZKGKEIEK-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(4-methoxyphenyl)-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]+	549.23055	234.3
[M+Na]+	571.21249	239.4
[M-H]-	547.21599	243.3
[M+NH4]+	566.25709	238.2
[M+K]+	587.18643	235.1
[M+H-H2O]+	531.22053	224.2
[M+HCOO]-	593.22147	241.6
[M+CH3COO]-	607.23712	246.1
[M+Na-2H]-	569.19794	231.8
[M]+	548.22272	239.5
[M]-	548.22382	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.23055

234.3

[M+Na]+

571.21249

239.4

[M-H]-

547.21599

243.3

[M+NH4]+

566.25709

238.2

[M+K]+

587.18643

235.1

[M+H-H2O]+

531.22053

224.2

[M+HCOO]-

593.22147

241.6

[M+CH3COO]-

607.23712

246.1

[M+Na-2H]-

569.19794

231.8

[M]+

548.22272

239.5

[M]-

548.22382

239.5

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

197915-44-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe