PubChemLite - Chembl427015 (C26H19FN4O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=C/C=C(/C(=O)N=NC2=C(NC3=C2C=C(C=C3)F)O)\NC(=O)C4=CC=CC=C4

InChI

InChI=1S/C26H19FN4O3/c27-19-14-15-21-20(16-19)23(26(34)28-21)30-31-25(33)22(13-7-10-17-8-3-1-4-9-17)29-24(32)18-11-5-2-6-12-18/h1-16,28,34H,(H,29,32)/b10-7+,22-13-,31-30?

InChIKey

MBWQUPFKQGKMRF-OHDYZSERSA-N

Compound name

N-[(2Z,4E)-1-[(5-fluoro-2-hydroxy-1H-indol-3-yl)diazenyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

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]+	455.15138	207.0
[M+Na]+	477.13332	211.9
[M-H]-	453.13682	215.1
[M+NH4]+	472.17792	215.1
[M+K]+	493.10726	204.8
[M+H-H2O]+	437.14136	195.2
[M+HCOO]-	499.14230	229.5
[M+CH3COO]-	513.15795	237.1
[M+Na-2H]-	475.11877	208.5
[M]+	454.14355	205.7
[M]-	454.14465	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.15138

207.0

[M+Na]+

477.13332

211.9

[M-H]-

453.13682

215.1

[M+NH4]+

472.17792

215.1

[M+K]+

493.10726

204.8

[M+H-H2O]+

437.14136

195.2

[M+HCOO]-

499.14230

229.5

[M+CH3COO]-

513.15795

237.1

[M+Na-2H]-

475.11877

208.5

[M]+

454.14355

205.7

[M]-

454.14465

205.7

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

Chembl427015

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe