PubChemLite - Schembl8008784 (C29H38O7S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OCCOCOC)C(C)(C)C)SC2=C(CC(OC2=O)(C)CCC3=CC=C(C=C3)O)O

InChI

InChI=1S/C29H38O7S/c1-19-15-25(22(28(2,3)4)16-24(19)35-14-13-34-18-33-6)37-26-23(31)17-29(5,36-27(26)32)12-11-20-7-9-21(30)10-8-20/h7-10,15-16,30-31H,11-14,17-18H2,1-6H3

InChIKey

NEJCNWYKHBJIJF-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-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]+	531.24108	228.2
[M+Na]+	553.22302	232.6
[M-H]-	529.22652	235.1
[M+NH4]+	548.26762	233.8
[M+K]+	569.19696	230.1
[M+H-H2O]+	513.23106	219.0
[M+HCOO]-	575.23200	236.9
[M+CH3COO]-	589.24765	244.0
[M+Na-2H]-	551.20847	226.3
[M]+	530.23325	237.9
[M]-	530.23435	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.24108

228.2

[M+Na]+

553.22302

232.6

[M-H]-

529.22652

235.1

[M+NH4]+

548.26762

233.8

[M+K]+

569.19696

230.1

[M+H-H2O]+

513.23106

219.0

[M+HCOO]-

575.23200

236.9

[M+CH3COO]-

589.24765

244.0

[M+Na-2H]-

551.20847

226.3

[M]+

530.23325

237.9

[M]-

530.23435

237.9

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

Schembl8008784

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe