PubChemLite - 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-cyanopyridin-2-yl)-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]+	461.21834	214.1
[M+Na]+	483.20028	220.8
[M-H]-	459.20378	218.3
[M+NH4]+	478.24488	217.9
[M+K]+	499.17422	215.4
[M+H-H2O]+	443.20832	195.9
[M+HCOO]-	505.20926	226.8
[M+CH3COO]-	519.22491	246.8
[M+Na-2H]-	481.18573	209.9
[M]+	460.21051	211.5
[M]-	460.21161	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.21834

214.1

[M+Na]+

483.20028

220.8

[M-H]-

459.20378

218.3

[M+NH4]+

478.24488

217.9

[M+K]+

499.17422

215.4

[M+H-H2O]+

443.20832

195.9

[M+HCOO]-

505.20926

226.8

[M+CH3COO]-

519.22491

246.8

[M+Na-2H]-

481.18573

209.9

[M]+

460.21051

211.5

[M]-

460.21161

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

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