PubChemLite - Uk51656 (C22H28ClN3O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCNCC(=O)N

InChI

InChI=1S/C22H28ClN3O6/c1-4-32-22(29)20-16(12-31-10-9-25-11-17(24)27)26-13(2)18(21(28)30-3)19(20)14-7-5-6-8-15(14)23/h5-8,19,25-26H,4,9-12H2,1-3H3,(H2,24,27)

InChIKey

FAKQIHAUXYAVJI-UHFFFAOYSA-N

Compound name

3-O-ethyl 5-O-methyl 2-[2-[(2-amino-2-oxoethyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-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]+	466.17394	208.7
[M+Na]+	488.15588	213.0
[M-H]-	464.15938	211.9
[M+NH4]+	483.20048	215.1
[M+K]+	504.12982	209.1
[M+H-H2O]+	448.16392	200.0
[M+HCOO]-	510.16486	221.9
[M+CH3COO]-	524.18051	237.9
[M+Na-2H]-	486.14133	204.4
[M]+	465.16611	214.3
[M]-	465.16721	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.17394

208.7

[M+Na]+

488.15588

213.0

[M-H]-

464.15938

211.9

[M+NH4]+

483.20048

215.1

[M+K]+

504.12982

209.1

[M+H-H2O]+

448.16392

200.0

[M+HCOO]-

510.16486

221.9

[M+CH3COO]-

524.18051

237.9

[M+Na-2H]-

486.14133

204.4

[M]+

465.16611

214.3

[M]-

465.16721

214.3

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

Uk51656

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe