PubChemLite - Chembl3091654 (C24H26N6O2)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC(=O)C1=CC=NC=C1)/C2=CC=CC(=C2O)CN3CCN(CC3)C4=CC=CC=N4

InChI

InChI=1S/C24H26N6O2/c1-18(27-28-24(32)19-8-11-25-12-9-19)21-6-4-5-20(23(21)31)17-29-13-15-30(16-14-29)22-7-2-3-10-26-22/h2-12,31H,13-17H2,1H3,(H,28,32)/b27-18+

InChIKey

XWFICURVCLTXKW-OVVQPSECSA-N

Compound name

N-[(E)-1-[2-hydroxy-3-[(4-pyridin-2-ylpiperazin-1-yl)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]+	431.21901	204.0
[M+Na]+	453.20095	206.2
[M-H]-	429.20445	210.0
[M+NH4]+	448.24555	205.8
[M+K]+	469.17489	199.4
[M+H-H2O]+	413.20899	189.5
[M+HCOO]-	475.20993	218.3
[M+CH3COO]-	489.22558	209.3
[M+Na-2H]-	451.18640	206.4
[M]+	430.21118	198.6
[M]-	430.21228	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.21901

204.0

[M+Na]+

453.20095

206.2

[M-H]-

429.20445

210.0

[M+NH4]+

448.24555

205.8

[M+K]+

469.17489

199.4

[M+H-H2O]+

413.20899

189.5

[M+HCOO]-

475.20993

218.3

[M+CH3COO]-

489.22558

209.3

[M+Na-2H]-

451.18640

206.4

[M]+

430.21118

198.6

[M]-

430.21228

198.6

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

Chembl3091654

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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