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-(trifluoromethyl)phenyl]carboxamide (C35H38F3NO5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H38F3NO5S/c1-20(2)34(16-15-22-7-13-25(40)14-8-22)19-28(41)30(32(43)44-34)45-29-17-21(3)27(18-26(29)33(4,5)6)39-31(42)23-9-11-24(12-10-23)35(36,37)38/h7-14,17-18,20,40-41H,15-16,19H2,1-6H3,(H,39,42)

InChIKey

CLNJQKKLHPLWFG-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-(trifluoromethyl)benzamide

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]+	642.24953	253.2
[M+Na]+	664.23147	256.8
[M-H]-	640.23497	258.7
[M+NH4]+	659.27607	253.4
[M+K]+	680.20541	252.3
[M+H-H2O]+	624.23951	240.6
[M+HCOO]-	686.24045	255.1
[M+CH3COO]-	700.25610	267.6
[M+Na-2H]-	662.21692	248.4
[M]+	641.24170	253.6
[M]-	641.24280	253.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.24953

253.2

[M+Na]+

664.23147

256.8

[M-H]-

640.23497

258.7

[M+NH4]+

659.27607

253.4

[M+K]+

680.20541

252.3

[M+H-H2O]+

624.23951

240.6

[M+HCOO]-

686.24045

255.1

[M+CH3COO]-

700.25610

267.6

[M+Na-2H]-

662.21692

248.4

[M]+

641.24170

253.6

[M]-

641.24280

253.6

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-(trifluoromethyl)phenyl]carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe