PubChemLite - Servier-12968 (C22H28Cl2N2O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=C([C@@H]1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)COCCOCCN

InChI

InChI=1S/C22H28Cl2N2O6/c1-4-32-22(28)19-16(12-31-11-10-30-9-8-25)26-13(2)17(21(27)29-3)18(19)14-6-5-7-15(23)20(14)24/h5-7,18,26H,4,8-12,25H2,1-3H3/t18-/m0/s1

InChIKey

VLTBMBOHGZAWIT-SFHVURJKSA-N

Compound name

3-O-ethyl 5-O-methyl (4S)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2,3-dichlorophenyl)-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]+	487.13973	209.4
[M+Na]+	509.12167	215.9
[M-H]-	485.12517	212.4
[M+NH4]+	504.16627	216.4
[M+K]+	525.09561	210.8
[M+H-H2O]+	469.12971	201.9
[M+HCOO]-	531.13065	217.5
[M+CH3COO]-	545.14630	237.1
[M+Na-2H]-	507.10712	204.6
[M]+	486.13190	218.6
[M]-	486.13300	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.13973

209.4

[M+Na]+

509.12167

215.9

[M-H]-

485.12517

212.4

[M+NH4]+

504.16627

216.4

[M+K]+

525.09561

210.8

[M+H-H2O]+

469.12971

201.9

[M+HCOO]-

531.13065

217.5

[M+CH3COO]-

545.14630

237.1

[M+Na-2H]-

507.10712

204.6

[M]+

486.13190

218.6

[M]-

486.13300

218.6

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

Servier-12968

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe