PubChemLite - (3,4'-bipyridine)-3',5'-dicarboxylic acid, 1',4'-dihydro-2',6'-dimethyl-2-(trifluoromethyl)-,2-(4-(bis(phenylmethyl)amino)phenyl)ethyl methyl ester (C38H36F3N3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N(CC3=CC=CC=C3)CC4=CC=CC=C4)C5=C(N=CC=C5)C(F)(F)F)C(=O)OC

InChI

InChI=1S/C38H36F3N3O4/c1-25-32(36(45)47-3)34(31-15-10-21-42-35(31)38(39,40)41)33(26(2)43-25)37(46)48-22-20-27-16-18-30(19-17-27)44(23-28-11-6-4-7-12-28)24-29-13-8-5-9-14-29/h4-19,21,34,43H,20,22-24H2,1-3H3

InChIKey

LDRBLQUKAPWHBI-UHFFFAOYSA-N

Compound name

5-O-[2-[4-(dibenzylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)pyridin-3-yl]-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]+	656.27308	262.4
[M+Na]+	678.25502	264.2
[M-H]-	654.25852	269.7
[M+NH4]+	673.29962	257.6
[M+K]+	694.22896	257.1
[M+H-H2O]+	638.26306	243.8
[M+HCOO]-	700.26400	271.2
[M+CH3COO]-	714.27965	272.6
[M+Na-2H]-	676.24047	256.9
[M]+	655.26525	260.5
[M]-	655.26635	260.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

656.27308

262.4

[M+Na]+

678.25502

264.2

[M-H]-

654.25852

269.7

[M+NH4]+

673.29962

257.6

[M+K]+

694.22896

257.1

[M+H-H2O]+

638.26306

243.8

[M+HCOO]-

700.26400

271.2

[M+CH3COO]-

714.27965

272.6

[M+Na-2H]-

676.24047

256.9

[M]+

655.26525

260.5

[M]-

655.26635

260.5

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

(3,4'-bipyridine)-3',5'-dicarboxylic acid, 1',4'-dihydro-2',6'-dimethyl-2-(trifluoromethyl)-,2-(4-(bis(phenylmethyl)amino)phenyl)ethyl methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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