PubChemLite - 3-ethyl 5-methyl 4-(2-chlorophenyl)-6-methyl-2-[(2-{[2-(methylcarbamoyl)phenyl]formamido}ethoxy)methyl]-1,4-dihydropyridine-3,5-dicarboxylate (C29H32ClN3O7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCNC(=O)C3=CC=CC=C3C(=O)NC

InChI

InChI=1S/C29H32ClN3O7/c1-5-40-29(37)25-22(16-39-15-14-32-27(35)19-11-7-6-10-18(19)26(34)31-3)33-17(2)23(28(36)38-4)24(25)20-12-8-9-13-21(20)30/h6-13,24,33H,5,14-16H2,1-4H3,(H,31,34)(H,32,35)

InChIKey

SNNCONCKJDOFKX-UHFFFAOYSA-N

Compound name

5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[[2-(methylcarbamoyl)benzoyl]amino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate

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]+	570.20018	234.0
[M+Na]+	592.18212	236.8
[M-H]-	568.18562	240.6
[M+NH4]+	587.22672	235.7
[M+K]+	608.15606	233.2
[M+H-H2O]+	552.19016	223.4
[M+HCOO]-	614.19110	246.0
[M+CH3COO]-	628.20675	257.4
[M+Na-2H]-	590.16757	228.6
[M]+	569.19235	240.9
[M]-	569.19345	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.20018

234.0

[M+Na]+

592.18212

236.8

[M-H]-

568.18562

240.6

[M+NH4]+

587.22672

235.7

[M+K]+

608.15606

233.2

[M+H-H2O]+

552.19016

223.4

[M+HCOO]-

614.19110

246.0

[M+CH3COO]-

628.20675

257.4

[M+Na-2H]-

590.16757

228.6

[M]+

569.19235

240.9

[M]-

569.19345

240.9

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

3-ethyl 5-methyl 4-(2-chlorophenyl)-6-methyl-2-[(2-{[2-(methylcarbamoyl)phenyl]formamido}ethoxy)methyl]-1,4-dihydropyridine-3,5-dicarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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