PubChemLite - N-(5-(tert-butyl)-4-{4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-(methylethyl)-2-oxo(5,6-dihydro-2h-pyran-3-ylthio)}-2-methylphenyl)(4-cyanophenyl)carboxamide (C35H38N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1NC(=O)C2=CC=C(C=C2)C#N)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=C(C=C4)O)C(C)C)O

InChI

InChI=1S/C35H38N2O5S/c1-21(2)35(16-15-23-9-13-26(38)14-10-23)19-29(39)31(33(41)42-35)43-30-17-22(3)28(18-27(30)34(4,5)6)37-32(40)25-11-7-24(20-36)8-12-25/h7-14,17-18,21,38-39H,15-16,19H2,1-6H3,(H,37,40)

InChIKey

ZPOIINANCIUDKR-UHFFFAOYSA-N

Compound name

N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzamide

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]+	599.25738	258.1
[M+Na]+	621.23932	264.5
[M-H]-	597.24282	265.5
[M+NH4]+	616.28392	259.6
[M+K]+	637.21326	257.8
[M+H-H2O]+	581.24736	242.0
[M+HCOO]-	643.24830	262.1
[M+CH3COO]-	657.26395	265.2
[M+Na-2H]-	619.22477	252.1
[M]+	598.24955	255.9
[M]-	598.25065	255.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.25738

258.1

[M+Na]+

621.23932

264.5

[M-H]-

597.24282

265.5

[M+NH4]+

616.28392

259.6

[M+K]+

637.21326

257.8

[M+H-H2O]+

581.24736

242.0

[M+HCOO]-

643.24830

262.1

[M+CH3COO]-

657.26395

265.2

[M+Na-2H]-

619.22477

252.1

[M]+

598.24955

255.9

[M]-

598.25065

255.9

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

N-(5-(tert-butyl)-4-{4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-(methylethyl)-2-oxo(5,6-dihydro-2h-pyran-3-ylthio)}-2-methylphenyl)(4-cyanophenyl)carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe