PubChemLite - 3-o-ethyl 5-o-methyl 4-(2-chlorophenyl)-2-[2-(4,5-dihydro-1h-imidazol-2-ylamino)ethoxymethyl]-6-methyl-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate (C23H31ClN4O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCNC3=NCCN3

InChI

InChI=1S/C23H31ClN4O5/c1-4-33-22(30)20-17(13-32-12-11-27-23-25-9-10-26-23)28-14(2)18(21(29)31-3)19(20)15-7-5-6-8-16(15)24/h5-8,17,19-20,28H,4,9-13H2,1-3H3,(H2,25,26,27)

InChIKey

LXRRBJNJPCPMOH-UHFFFAOYSA-N

Compound name

3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxymethyl]-6-methyl-1,2,3,4-tetrahydropyridine-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]+	479.20558	213.3
[M+Na]+	501.18752	216.6
[M-H]-	477.19102	215.9
[M+NH4]+	496.23212	217.7
[M+K]+	517.16146	210.9
[M+H-H2O]+	461.19556	202.9
[M+HCOO]-	523.19650	221.2
[M+CH3COO]-	537.21215	232.5
[M+Na-2H]-	499.17297	207.8
[M]+	478.19775	215.0
[M]-	478.19885	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.20558

213.3

[M+Na]+

501.18752

216.6

[M-H]-

477.19102

215.9

[M+NH4]+

496.23212

217.7

[M+K]+

517.16146

210.9

[M+H-H2O]+

461.19556

202.9

[M+HCOO]-

523.19650

221.2

[M+CH3COO]-

537.21215

232.5

[M+Na-2H]-

499.17297

207.8

[M]+

478.19775

215.0

[M]-

478.19885

215.0

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

3-o-ethyl 5-o-methyl 4-(2-chlorophenyl)-2-[2-(4,5-dihydro-1h-imidazol-2-ylamino)ethoxymethyl]-6-methyl-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe