PubChemLite - Chembl196913 (C26H25N3O4)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)N=C2C(=CC3=C(O2)C(=NC=C3CO)C)C(=O)NC4=CC=CC(=C4)C

InChI

InChI=1S/C26H25N3O4/c1-4-32-21-10-8-19(9-11-21)29-26-23(25(31)28-20-7-5-6-16(2)12-20)13-22-18(15-30)14-27-17(3)24(22)33-26/h5-14,30H,4,15H2,1-3H3,(H,28,31)

InChIKey

WDNKHWOVZWEHSH-UHFFFAOYSA-N

Compound name

2-(4-ethoxyphenyl)imino-5-(hydroxymethyl)-8-methyl-N-(3-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide

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]+	444.19178	211.6
[M+Na]+	466.17372	218.9
[M-H]-	442.17722	221.8
[M+NH4]+	461.21832	218.2
[M+K]+	482.14766	214.5
[M+H-H2O]+	426.18176	199.3
[M+HCOO]-	488.18270	232.2
[M+CH3COO]-	502.19835	238.5
[M+Na-2H]-	464.15917	214.8
[M]+	443.18395	216.1
[M]-	443.18505	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.19178

211.6

[M+Na]+

466.17372

218.9

[M-H]-

442.17722

221.8

[M+NH4]+

461.21832

218.2

[M+K]+

482.14766

214.5

[M+H-H2O]+

426.18176

199.3

[M+HCOO]-

488.18270

232.2

[M+CH3COO]-

502.19835

238.5

[M+Na-2H]-

464.15917

214.8

[M]+

443.18395

216.1

[M]-

443.18505

216.1

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

Chembl196913

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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