PubChemLite - 743452-10-0 (C22H26Cl2N2O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCNC(=O)CCl

InChI

InChI=1S/C22H26Cl2N2O6/c1-4-32-22(29)20-16(12-31-10-9-25-17(27)11-23)26-13(2)18(21(28)30-3)19(20)14-7-5-6-8-15(14)24/h5-8,19,26H,4,9-12H2,1-3H3,(H,25,27)

InChIKey

PJBMYJUECVMIOM-UHFFFAOYSA-N

Compound name

3-O-ethyl 5-O-methyl 2-[2-[(2-chloroacetyl)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]+	485.12408	207.2
[M+Na]+	507.10602	213.0
[M-H]-	483.10952	210.5
[M+NH4]+	502.15062	214.2
[M+K]+	523.07996	208.0
[M+H-H2O]+	467.11406	199.8
[M+HCOO]-	529.11500	215.3
[M+CH3COO]-	543.13065	235.8
[M+Na-2H]-	505.09147	203.1
[M]+	484.11625	215.8
[M]-	484.11735	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.12408

207.2

[M+Na]+

507.10602

213.0

[M-H]-

483.10952

210.5

[M+NH4]+

502.15062

214.2

[M+K]+

523.07996

208.0

[M+H-H2O]+

467.11406

199.8

[M+HCOO]-

529.11500

215.3

[M+CH3COO]-

543.13065

235.8

[M+Na-2H]-

505.09147

203.1

[M]+

484.11625

215.8

[M]-

484.11735

215.8

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

743452-10-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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