PubChemLite - Methyl ethyl 2,6-dimethyl-4-(3-methylflavon-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate (C28H27NO6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CC=CC3=C2OC(=C(C3=O)C)C4=CC=CC=C4)C(=O)OC)C)C

InChI

InChI=1S/C28H27NO6/c1-6-34-28(32)22-17(4)29-16(3)21(27(31)33-5)23(22)19-13-10-14-20-24(30)15(2)25(35-26(19)20)18-11-8-7-9-12-18/h7-14,23,29H,6H2,1-5H3

InChIKey

QCGPDCMWVSEEGP-UHFFFAOYSA-N

Compound name

5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-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]+	474.19112	217.0
[M+Na]+	496.17306	224.9
[M-H]-	472.17656	226.2
[M+NH4]+	491.21766	222.5
[M+K]+	512.14700	221.5
[M+H-H2O]+	456.18110	205.6
[M+HCOO]-	518.18204	231.4
[M+CH3COO]-	532.19769	239.6
[M+Na-2H]-	494.15851	214.5
[M]+	473.18329	222.7
[M]-	473.18439	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.19112

217.0

[M+Na]+

496.17306

224.9

[M-H]-

472.17656

226.2

[M+NH4]+

491.21766

222.5

[M+K]+

512.14700

221.5

[M+H-H2O]+

456.18110

205.6

[M+HCOO]-

518.18204

231.4

[M+CH3COO]-

532.19769

239.6

[M+Na-2H]-

494.15851

214.5

[M]+

473.18329

222.7

[M]-

473.18439

222.7

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

Methyl ethyl 2,6-dimethyl-4-(3-methylflavon-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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