PubChemLite - Chembl198840 (C22H18N4O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=N/NC(=O)C2=CC(=CC(=C2)O)O)/C=N/NC(=O)C3=CC(=CC(=C3)O)O

InChI

InChI=1S/C22H18N4O6/c27-17-5-15(6-18(28)9-17)21(31)25-23-11-13-1-2-14(4-3-13)12-24-26-22(32)16-7-19(29)10-20(30)8-16/h1-12,27-30H,(H,25,31)(H,26,32)/b23-11+,24-12+

InChIKey

GNITWRJZRGPYKV-ASIDMNOUSA-N

Compound name

N-[(E)-[4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-3,5-dihydroxybenzamide

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]+	435.12990	198.8
[M+Na]+	457.11184	202.7
[M-H]-	433.11534	206.4
[M+NH4]+	452.15644	205.0
[M+K]+	473.08578	199.2
[M+H-H2O]+	417.11988	188.1
[M+HCOO]-	479.12082	222.3
[M+CH3COO]-	493.13647	234.8
[M+Na-2H]-	455.09729	201.0
[M]+	434.12207	197.7
[M]-	434.12317	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.12990

198.8

[M+Na]+

457.11184

202.7

[M-H]-

433.11534

206.4

[M+NH4]+

452.15644

205.0

[M+K]+

473.08578

199.2

[M+H-H2O]+

417.11988

188.1

[M+HCOO]-

479.12082

222.3

[M+CH3COO]-

493.13647

234.8

[M+Na-2H]-

455.09729

201.0

[M]+

434.12207

197.7

[M]-

434.12317

197.7

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

Chembl198840

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe