PubChemLite - Chembl472385 (C29H27N3O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(CC(N(C1C2=CC=CC=C2)C(=O)CN3C=NC4=CC=CC=C43)C5=CC=CC=C5)O

InChI

InChI=1S/C29H27N3O4/c1-2-36-29(35)27-25(33)17-24(20-11-5-3-6-12-20)32(28(27)21-13-7-4-8-14-21)26(34)18-31-19-30-22-15-9-10-16-23(22)31/h3-16,19,24,28,33H,2,17-18H2,1H3

InChIKey

AYQPTUIOTFBOQY-UHFFFAOYSA-N

Compound name

ethyl 1-[2-(benzimidazol-1-yl)acetyl]-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate

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]+	482.20744	218.1
[M+Na]+	504.18938	223.5
[M-H]-	480.19288	226.4
[M+NH4]+	499.23398	222.3
[M+K]+	520.16332	216.5
[M+H-H2O]+	464.19742	205.1
[M+HCOO]-	526.19836	231.8
[M+CH3COO]-	540.21401	224.5
[M+Na-2H]-	502.17483	215.9
[M]+	481.19961	218.9
[M]-	481.20071	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.20744

218.1

[M+Na]+

504.18938

223.5

[M-H]-

480.19288

226.4

[M+NH4]+

499.23398

222.3

[M+K]+

520.16332

216.5

[M+H-H2O]+

464.19742

205.1

[M+HCOO]-

526.19836

231.8

[M+CH3COO]-

540.21401

224.5

[M+Na-2H]-

502.17483

215.9

[M]+

481.19961

218.9

[M]-

481.20071

218.9

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

Chembl472385

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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