PubChemLite - 957214-95-8 (C21H27N3O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)CNC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C21H27N3O6/c1-12-16(19(25)29-6)18(14-8-7-9-15(10-14)24(27)28)17(13(2)23-12)20(26)30-21(3,4)11-22-5/h7-10,18,22-23H,11H2,1-6H3

InChIKey

GYVFENCYIPZSDN-UHFFFAOYSA-N

Compound name

3-O-methyl 5-O-[2-methyl-1-(methylamino)propan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-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]+	418.19725	197.6
[M+Na]+	440.17919	201.2
[M-H]-	416.18269	201.7
[M+NH4]+	435.22379	204.8
[M+K]+	456.15313	194.8
[M+H-H2O]+	400.18723	193.4
[M+HCOO]-	462.18817	214.9
[M+CH3COO]-	476.20382	222.8
[M+Na-2H]-	438.16464	199.4
[M]+	417.18942	198.4
[M]-	417.19052	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.19725

197.6

[M+Na]+

440.17919

201.2

[M-H]-

416.18269

201.7

[M+NH4]+

435.22379

204.8

[M+K]+

456.15313

194.8

[M+H-H2O]+

400.18723

193.4

[M+HCOO]-

462.18817

214.9

[M+CH3COO]-

476.20382

222.8

[M+Na-2H]-

438.16464

199.4

[M]+

417.18942

198.4

[M]-

417.19052

198.4

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

957214-95-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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