PubChemLite - Chembl425475 (C27H27N3O2)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

AFIZYVRTENZJOX-LQKURTRISA-N

Compound name

4-(1-adamantyl)-N-[(E)-(3-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]+	426.21761	188.2
[M+Na]+	448.19955	187.7
[M-H]-	424.20305	187.7
[M+NH4]+	443.24415	202.5
[M+K]+	464.17349	181.9
[M+H-H2O]+	408.20759	174.7
[M+HCOO]-	470.20853	192.7
[M+CH3COO]-	484.22418	192.5
[M+Na-2H]-	446.18500	198.0
[M]+	425.20978	186.5
[M]-	425.21088	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.21761

188.2

[M+Na]+

448.19955

187.7

[M-H]-

424.20305

187.7

[M+NH4]+

443.24415

202.5

[M+K]+

464.17349

181.9

[M+H-H2O]+

408.20759

174.7

[M+HCOO]-

470.20853

192.7

[M+CH3COO]-

484.22418

192.5

[M+Na-2H]-

446.18500

198.0

[M]+

425.20978

186.5

[M]-

425.21088

186.5

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

Chembl425475

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe