PubChemLite - Chembl3091636 (C25H26FN5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26FN5O2/c1-18(28-29-25(33)19-9-11-27-12-10-19)23-4-2-3-20(24(23)32)17-30-13-15-31(16-14-30)22-7-5-21(26)6-8-22/h2-12,32H,13-17H2,1H3,(H,29,33)/b28-18+

InChIKey

KLOZHCMFTMOJNS-MTDXEUNCSA-N

Compound name

N-[(E)-1-[3-[[4-(4-fluorophenyl)piperazin-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]+	448.21434	208.7
[M+Na]+	470.19628	211.6
[M-H]-	446.19978	214.8
[M+NH4]+	465.24088	211.5
[M+K]+	486.17022	204.4
[M+H-H2O]+	430.20432	194.0
[M+HCOO]-	492.20526	223.0
[M+CH3COO]-	506.22091	214.1
[M+Na-2H]-	468.18173	208.9
[M]+	447.20651	202.6
[M]-	447.20761	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.21434

208.7

[M+Na]+

470.19628

211.6

[M-H]-

446.19978

214.8

[M+NH4]+

465.24088

211.5

[M+K]+

486.17022

204.4

[M+H-H2O]+

430.20432

194.0

[M+HCOO]-

492.20526

223.0

[M+CH3COO]-

506.22091

214.1

[M+Na-2H]-

468.18173

208.9

[M]+

447.20651

202.6

[M]-

447.20761

202.6

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

Chembl3091636

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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