Chembl227768 (C27H27N3O2)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)C4=CC(=NC5=CC=CC=C54)C(=O)N/N=C/C6=CC=C(C=C6)O

InChI

InChI=1S/C27H27N3O2/c31-21-7-5-17(6-8-21)16-28-30-26(32)25-12-23(22-3-1-2-4-24(22)29-25)27-13-18-9-19(14-27)11-20(10-18)15-27/h1-8,12,16,18-20,31H,9-11,13-15H2,(H,30,32)/b28-16+

InChIKey

FDGMKYOLTIPQMB-LQKURTRISA-N

Compound name

4-(1-adamantyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]quinoline-2-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]+	426.217606	188.2
[M+Na]+	448.199548	187.7
[M-H]-	424.203054	187.7
[M+NH4]+	443.244153	202.5
[M+K]+	464.173488	181.9
[M+H-H2O]+	408.207590	174.7
[M+HCOO]-	470.208531	192.7
[M+CH3COO]-	484.224181	192.5
[M+Na-2H]-	446.184996	198.0
[M]+	425.20978142	186.5
[M]-	425.21087858	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.217606

188.2

[M+Na]+

448.199548

187.7

[M-H]-

424.203054

187.7

[M+NH4]+

443.244153

202.5

[M+K]+

464.173488

181.9

[M+H-H2O]+

408.207590

174.7

[M+HCOO]-

470.208531

192.7

[M+CH3COO]-

484.224181

192.5

[M+Na-2H]-

446.184996

198.0

[M]+

425.20978142

186.5

[M]-

425.21087858

186.5

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

Chembl227768

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe