PubChemLite - 116308-47-5 (C38H36N4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N(CC3=CC=CC=C3)CC4=CC=CC=C4)C5=NC=CC(=C5)C#N)C(=O)OC

InChI

InChI=1S/C38H36N4O4/c1-26-34(37(43)45-3)36(33-22-31(23-39)18-20-40-33)35(27(2)41-26)38(44)46-21-19-28-14-16-32(17-15-28)42(24-29-10-6-4-7-11-29)25-30-12-8-5-9-13-30/h4-18,20,22,36,41H,19,21,24-25H2,1-3H3

InChIKey

GJEAGEJISKLAIS-UHFFFAOYSA-N

Compound name

5-O-[2-[4-(dibenzylamino)phenyl]ethyl] 3-O-methyl 4-(4-cyanopyridin-2-yl)-2,6-dimethyl-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]+	613.28098	256.4
[M+Na]+	635.26292	260.2
[M-H]-	611.26642	263.0
[M+NH4]+	630.30752	252.5
[M+K]+	651.23686	250.5
[M+H-H2O]+	595.27096	234.3
[M+HCOO]-	657.27190	266.2
[M+CH3COO]-	671.28755	269.7
[M+Na-2H]-	633.24837	250.4
[M]+	612.27315	251.3
[M]-	612.27425	251.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.28098

256.4

[M+Na]+

635.26292

260.2

[M-H]-

611.26642

263.0

[M+NH4]+

630.30752

252.5

[M+K]+

651.23686

250.5

[M+H-H2O]+

595.27096

234.3

[M+HCOO]-

657.27190

266.2

[M+CH3COO]-

671.28755

269.7

[M+Na-2H]-

633.24837

250.4

[M]+

612.27315

251.3

[M]-

612.27425

251.3

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

116308-47-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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