PubChemLite - Chembl148267 (C30H31N3O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)NC2=CC=CC=C2OC)C3=CC=C(C=C3)SC)C(=O)NC4=CC=CC=C4OC

InChI

InChI=1S/C30H31N3O4S/c1-18-26(29(34)32-22-10-6-8-12-24(22)36-3)28(20-14-16-21(38-5)17-15-20)27(19(2)31-18)30(35)33-23-11-7-9-13-25(23)37-4/h6-17,28,31H,1-5H3,(H,32,34)(H,33,35)

InChIKey

GXMOHLJRLYVHSW-UHFFFAOYSA-N

Compound name

3-N,5-N-bis(2-methoxyphenyl)-2,6-dimethyl-4-(4-methylsulfanylphenyl)-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]+	530.21083	229.5
[M+Na]+	552.19277	233.5
[M-H]-	528.19627	239.0
[M+NH4]+	547.23737	232.4
[M+K]+	568.16671	226.9
[M+H-H2O]+	512.20081	217.5
[M+HCOO]-	574.20175	242.5
[M+CH3COO]-	588.21740	251.6
[M+Na-2H]-	550.17822	225.9
[M]+	529.20300	232.3
[M]-	529.20410	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.21083

229.5

[M+Na]+

552.19277

233.5

[M-H]-

528.19627

239.0

[M+NH4]+

547.23737

232.4

[M+K]+

568.16671

226.9

[M+H-H2O]+

512.20081

217.5

[M+HCOO]-

574.20175

242.5

[M+CH3COO]-

588.21740

251.6

[M+Na-2H]-

550.17822

225.9

[M]+

529.20300

232.3

[M]-

529.20410

232.3

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

Chembl148267

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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