PubChemLite - Chembl142721 (C28H27N3O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)NC2=CC=CC=C2)C3=CC=C(C=C3)SC)C(=O)NC4=CC=CC=C4

InChI

InChI=1S/C28H27N3O2S/c1-18-24(27(32)30-21-10-6-4-7-11-21)26(20-14-16-23(34-3)17-15-20)25(19(2)29-18)28(33)31-22-12-8-5-9-13-22/h4-17,26,29H,1-3H3,(H,30,32)(H,31,33)

InChIKey

OHDYOBJPHIVJJZ-UHFFFAOYSA-N

Compound name

2,6-dimethyl-4-(4-methylsulfanylphenyl)-3-N,5-N-diphenyl-1,4-dihydropyridine-3,5-dicarboxamide

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]+	470.18968	214.0
[M+Na]+	492.17162	218.1
[M-H]-	468.17512	223.2
[M+NH4]+	487.21622	219.2
[M+K]+	508.14556	209.8
[M+H-H2O]+	452.17966	202.6
[M+HCOO]-	514.18060	227.5
[M+CH3COO]-	528.19625	220.3
[M+Na-2H]-	490.15707	212.3
[M]+	469.18185	212.6
[M]-	469.18295	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.18968

214.0

[M+Na]+

492.17162

218.1

[M-H]-

468.17512

223.2

[M+NH4]+

487.21622

219.2

[M+K]+

508.14556

209.8

[M+H-H2O]+

452.17966

202.6

[M+HCOO]-

514.18060

227.5

[M+CH3COO]-

528.19625

220.3

[M+Na-2H]-

490.15707

212.3

[M]+

469.18185

212.6

[M]-

469.18295

212.6

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

Chembl142721

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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