PubChemLite - Chembl3091655 (C26H29N5O2)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC(=O)C1=CC=NC=C1)/C2=CC=CC(=C2O)CN3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C26H29N5O2/c1-20(28-29-26(33)22-10-12-27-13-11-22)24-9-5-8-23(25(24)32)19-31-16-14-30(15-17-31)18-21-6-3-2-4-7-21/h2-13,32H,14-19H2,1H3,(H,29,33)/b28-20+

InChIKey

GAJDNRQUYCWGNE-VFCFBJKWSA-N

Compound name

N-[(E)-1-[3-[(4-benzylpiperazin-1-yl)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]+	444.23940	208.4
[M+Na]+	466.22134	209.7
[M-H]-	442.22484	215.2
[M+NH4]+	461.26594	211.0
[M+K]+	482.19528	202.9
[M+H-H2O]+	426.22938	194.2
[M+HCOO]-	488.23032	223.3
[M+CH3COO]-	502.24597	213.6
[M+Na-2H]-	464.20679	209.5
[M]+	443.23157	203.1
[M]-	443.23267	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.23940

208.4

[M+Na]+

466.22134

209.7

[M-H]-

442.22484

215.2

[M+NH4]+

461.26594

211.0

[M+K]+

482.19528

202.9

[M+H-H2O]+

426.22938

194.2

[M+HCOO]-

488.23032

223.3

[M+CH3COO]-

502.24597

213.6

[M+Na-2H]-

464.20679

209.5

[M]+

443.23157

203.1

[M]-

443.23267

203.1

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

Chembl3091655

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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