PubChemLite - (3,4'-bipyridine)-3',5'-dicarboxylic acid, 1',4'-dihydro-2',6'-dimethyl-2-(trifluoromethyl)-,2-(4-(dimethylamino)phenyl)ethyl methyl ester (C26H28F3N3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N(C)C)C3=C(N=CC=C3)C(F)(F)F)C(=O)OC

InChI

InChI=1S/C26H28F3N3O4/c1-15-20(24(33)35-5)22(19-7-6-13-30-23(19)26(27,28)29)21(16(2)31-15)25(34)36-14-12-17-8-10-18(11-9-17)32(3)4/h6-11,13,22,31H,12,14H2,1-5H3

InChIKey

XJGALZPBHDIRNG-UHFFFAOYSA-N

Compound name

5-O-[2-[4-(dimethylamino)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]+	504.21048	221.9
[M+Na]+	526.19242	227.7
[M-H]-	502.19592	225.1
[M+NH4]+	521.23702	225.4
[M+K]+	542.16636	223.0
[M+H-H2O]+	486.20046	208.0
[M+HCOO]-	548.20140	233.5
[M+CH3COO]-	562.21705	247.2
[M+Na-2H]-	524.17787	217.6
[M]+	503.20265	222.1
[M]-	503.20375	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.21048

221.9

[M+Na]+

526.19242

227.7

[M-H]-

502.19592

225.1

[M+NH4]+

521.23702

225.4

[M+K]+

542.16636

223.0

[M+H-H2O]+

486.20046

208.0

[M+HCOO]-

548.20140

233.5

[M+CH3COO]-

562.21705

247.2

[M+Na-2H]-

524.17787

217.6

[M]+

503.20265

222.1

[M]-

503.20375

222.1

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-(dimethylamino)phenyl)ethyl methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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