116308-66-8 (C26H28N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H28N4O4/c1-16-22(25(31)33-5)24(21-14-19(15-27)10-12-28-21)23(17(2)29-16)26(32)34-13-11-18-6-8-20(9-7-18)30(3)4/h6-10,12,14,24,29H,11,13H2,1-5H3

InChIKey

YNLYZVSPMOTLTN-UHFFFAOYSA-N

Compound name

5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 4-(4-cyano-2-pyridinyl)-2,6-dimethyl-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]+	461.218336	214.1
[M+Na]+	483.200278	220.8
[M-H]-	459.203784	218.3
[M+NH4]+	478.244883	217.9
[M+K]+	499.174218	215.4
[M+H-H2O]+	443.208320	195.9
[M+HCOO]-	505.209261	226.8
[M+CH3COO]-	519.224911	246.8
[M+Na-2H]-	481.185726	209.9
[M]+	460.21051142	211.5
[M]-	460.21160858	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.218336

214.1

[M+Na]+

483.200278

220.8

[M-H]-

459.203784

218.3

[M+NH4]+

478.244883

217.9

[M+K]+

499.174218

215.4

[M+H-H2O]+

443.208320

195.9

[M+HCOO]-

505.209261

226.8

[M+CH3COO]-

519.224911

246.8

[M+Na-2H]-

481.185726

209.9

[M]+

460.21051142

211.5

[M]-

460.21160858

211.5

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

116308-66-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe