PubChemLite - 197915-39-2 (C33H38O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H38O6S/c1-22-18-29(27(32(2,3)4)19-24(22)21-35)40-30-28(36)20-33(39-31(30)37,15-14-23-8-6-5-7-9-23)25-10-12-26(13-11-25)38-17-16-34/h5-13,18-19,34-36H,14-17,20-21H2,1-4H3

InChIKey

GPYZHAVDQXUJRL-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-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]+	563.24618	238.5
[M+Na]+	585.22812	242.4
[M-H]-	561.23162	246.9
[M+NH4]+	580.27272	241.5
[M+K]+	601.20206	237.7
[M+H-H2O]+	545.23616	227.9
[M+HCOO]-	607.23710	245.5
[M+CH3COO]-	621.25275	247.5
[M+Na-2H]-	583.21357	236.1
[M]+	562.23835	243.5
[M]-	562.23945	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.24618

238.5

[M+Na]+

585.22812

242.4

[M-H]-

561.23162

246.9

[M+NH4]+

580.27272

241.5

[M+K]+

601.20206

237.7

[M+H-H2O]+

545.23616

227.9

[M+HCOO]-

607.23710

245.5

[M+CH3COO]-

621.25275

247.5

[M+Na-2H]-

583.21357

236.1

[M]+

562.23835

243.5

[M]-

562.23945

243.5

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

197915-39-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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