PubChemLite - Chembl3091648 (C27H24N4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H24N4O2/c1-20(29-30-27(33)21-15-17-28-18-16-21)25-14-8-9-22(26(25)32)19-31(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-18,32H,19H2,1H3,(H,30,33)/b29-20+

InChIKey

GVWHBNIMIHZHSL-ZTKZIYFRSA-N

Compound name

N-[(E)-1-[2-hydroxy-3-[(N-phenylanilino)methyl]phenyl]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]+	437.19718	205.5
[M+Na]+	459.17912	207.6
[M-H]-	435.18262	216.9
[M+NH4]+	454.22372	211.2
[M+K]+	475.15306	202.4
[M+H-H2O]+	419.18716	192.3
[M+HCOO]-	481.18810	228.4
[M+CH3COO]-	495.20375	212.9
[M+Na-2H]-	457.16457	209.2
[M]+	436.18935	203.8
[M]-	436.19045	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.19718

205.5

[M+Na]+

459.17912

207.6

[M-H]-

435.18262

216.9

[M+NH4]+

454.22372

211.2

[M+K]+

475.15306

202.4

[M+H-H2O]+

419.18716

192.3

[M+HCOO]-

481.18810

228.4

[M+CH3COO]-

495.20375

212.9

[M+Na-2H]-

457.16457

209.2

[M]+

436.18935

203.8

[M]-

436.19045

203.8

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

Chembl3091648

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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