PubChemLite - Chembl388197 (C32H31N3O2)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=CC=CC=C2C=C1)/C=N/NC(=O)C3=NC4=CC=CC=C4C(=C3)C56CC7CC(C5)CC(C7)C6

InChI

InChI=1S/C32H31N3O2/c1-37-30-11-10-23-6-2-3-7-24(23)26(30)19-33-35-31(36)29-15-27(25-8-4-5-9-28(25)34-29)32-16-20-12-21(17-32)14-22(13-20)18-32/h2-11,15,19-22H,12-14,16-18H2,1H3,(H,35,36)/b33-19+

InChIKey

TZUGBDLFDFMPKW-HNSNBQBZSA-N

Compound name

4-(1-adamantyl)-N-[(E)-(2-methoxynaphthalen-1-yl)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]+	490.24892	200.9
[M+Na]+	512.23086	200.4
[M-H]-	488.23436	202.0
[M+NH4]+	507.27546	213.3
[M+K]+	528.20480	194.1
[M+H-H2O]+	472.23890	184.2
[M+HCOO]-	534.23984	205.3
[M+CH3COO]-	548.25549	204.3
[M+Na-2H]-	510.21631	210.6
[M]+	489.24109	201.4
[M]-	489.24219	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.24892

200.9

[M+Na]+

512.23086

200.4

[M-H]-

488.23436

202.0

[M+NH4]+

507.27546

213.3

[M+K]+

528.20480

194.1

[M+H-H2O]+

472.23890

184.2

[M+HCOO]-

534.23984

205.3

[M+CH3COO]-

548.25549

204.3

[M+Na-2H]-

510.21631

210.6

[M]+

489.24109

201.4

[M]-

489.24219

201.4

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

Chembl388197

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe