PubChemLite - Schembl7999842 (C29H38O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OCCO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C(C)C)O

InChI

InChI=1S/C29H38O6S/c1-18(2)29(12-11-20-7-9-21(31)10-8-20)17-23(32)26(27(33)35-29)36-25-15-19(3)24(34-14-13-30)16-22(25)28(4,5)6/h7-10,15-16,18,30-32H,11-14,17H2,1-6H3

InChIKey

ZYVPQMFWSOQLEI-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-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]+	515.24618	224.3
[M+Na]+	537.22812	228.3
[M-H]-	513.23162	229.9
[M+NH4]+	532.27272	230.0
[M+K]+	553.20206	224.9
[M+H-H2O]+	497.23616	216.1
[M+HCOO]-	559.23710	230.3
[M+CH3COO]-	573.25275	240.7
[M+Na-2H]-	535.21357	220.8
[M]+	514.23835	230.4
[M]-	514.23945	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.24618

224.3

[M+Na]+

537.22812

228.3

[M-H]-

513.23162

229.9

[M+NH4]+

532.27272

230.0

[M+K]+

553.20206

224.9

[M+H-H2O]+

497.23616

216.1

[M+HCOO]-

559.23710

230.3

[M+CH3COO]-

573.25275

240.7

[M+Na-2H]-

535.21357

220.8

[M]+

514.23835

230.4

[M]-

514.23945

230.4

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

Schembl7999842

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe