PubChemLite - Chembl3091651 (C29H28N4O2)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC(=O)C1=CC=NC=C1)/C2=CC=CC(=C2O)CN(CC3=CC=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C29H28N4O2/c1-22(31-32-29(35)25-15-17-30-18-16-25)27-14-8-13-26(28(27)34)21-33(19-23-9-4-2-5-10-23)20-24-11-6-3-7-12-24/h2-18,34H,19-21H2,1H3,(H,32,35)/b31-22+

InChIKey

AGGIZYUREYPXBI-DFKUXCBWSA-N

Compound name

N-[(E)-1-[3-[(dibenzylamino)methyl]-2-hydroxyphenyl]ethylideneamino]pyridine-4-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]+	465.22850	213.9
[M+Na]+	487.21044	215.1
[M-H]-	463.21394	224.9
[M+NH4]+	482.25504	218.5
[M+K]+	503.18438	209.5
[M+H-H2O]+	447.21848	200.3
[M+HCOO]-	509.21942	236.1
[M+CH3COO]-	523.23507	244.5
[M+Na-2H]-	485.19589	216.6
[M]+	464.22067	212.8
[M]-	464.22177	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.22850

213.9

[M+Na]+

487.21044

215.1

[M-H]-

463.21394

224.9

[M+NH4]+

482.25504

218.5

[M+K]+

503.18438

209.5

[M+H-H2O]+

447.21848

200.3

[M+HCOO]-

509.21942

236.1

[M+CH3COO]-

523.23507

244.5

[M+Na-2H]-

485.19589

216.6

[M]+

464.22067

212.8

[M]-

464.22177

212.8

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

Chembl3091651

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe