PubChemLite - 197915-42-7 (C34H40O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1COC)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C4=CC=C(C=C4)OCCO)O

InChI

InChI=1S/C34H40O6S/c1-23-19-30(28(33(2,3)4)20-25(23)22-38-5)41-31-29(36)21-34(40-32(31)37,16-15-24-9-7-6-8-10-24)26-11-13-27(14-12-26)39-18-17-35/h6-14,19-20,35-36H,15-18,21-22H2,1-5H3

InChIKey

NYWIXYIXAFDSBU-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(methoxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)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]+	577.26188	243.0
[M+Na]+	599.24382	246.9
[M-H]-	575.24732	252.5
[M+NH4]+	594.28842	246.1
[M+K]+	615.21776	242.7
[M+H-H2O]+	559.25186	231.8
[M+HCOO]-	621.25280	251.1
[M+CH3COO]-	635.26845	252.2
[M+Na-2H]-	597.22927	240.3
[M]+	576.25405	249.9
[M]-	576.25515	249.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.26188

243.0

[M+Na]+

599.24382

246.9

[M-H]-

575.24732

252.5

[M+NH4]+

594.28842

246.1

[M+K]+

615.21776

242.7

[M+H-H2O]+

559.25186

231.8

[M+HCOO]-

621.25280

251.1

[M+CH3COO]-

635.26845

252.2

[M+Na-2H]-

597.22927

240.3

[M]+

576.25405

249.9

[M]-

576.25515

249.9

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

197915-42-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe