PubChemLite - Chembl37755 (C25H31NO4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N)C(C)(C)C)SC2=C(CC(OC2=O)(C)CCC3=CC=C(C=C3)O)O

InChI

InChI=1S/C25H31NO4S/c1-15-12-21(18(13-19(15)26)24(2,3)4)31-22-20(28)14-25(5,30-23(22)29)11-10-16-6-8-17(27)9-7-16/h6-9,12-13,27-28H,10-11,14,26H2,1-5H3

InChIKey

XXTLJXMBWLYHNE-UHFFFAOYSA-N

Compound name

5-(4-amino-2-tert-butyl-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]+	442.20468	207.6
[M+Na]+	464.18662	214.1
[M-H]-	440.19012	214.8
[M+NH4]+	459.23122	216.8
[M+K]+	480.16056	209.3
[M+H-H2O]+	424.19466	199.7
[M+HCOO]-	486.19560	217.4
[M+CH3COO]-	500.21125	230.7
[M+Na-2H]-	462.17207	206.0
[M]+	441.19685	210.2
[M]-	441.19795	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.20468

207.6

[M+Na]+

464.18662

214.1

[M-H]-

440.19012

214.8

[M+NH4]+

459.23122

216.8

[M+K]+

480.16056

209.3

[M+H-H2O]+

424.19466

199.7

[M+HCOO]-

486.19560

217.4

[M+CH3COO]-

500.21125

230.7

[M+Na-2H]-

462.17207

206.0

[M]+

441.19685

210.2

[M]-

441.19795

210.2

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

Chembl37755

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe