Chembl389504 (C28H29N3O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)/C=N/NC(=O)C2=NC3=CC=CC=C3C(=C2)C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C28H29N3O2/c1-33-22-8-6-18(7-9-22)17-29-31-27(32)26-13-24(23-4-2-3-5-25(23)30-26)28-14-19-10-20(15-28)12-21(11-19)16-28/h2-9,13,17,19-21H,10-12,14-16H2,1H3,(H,31,32)/b29-17+

InChIKey

JAIAMUAUSAHAOI-STBIYBPSSA-N

Compound name

4-(1-adamantyl)-N-[(E)-(4-methoxyphenyl)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]+	440.233256	193.1
[M+Na]+	462.215198	192.4
[M-H]-	438.218704	193.6
[M+NH4]+	457.259803	207.4
[M+K]+	478.189138	187.0
[M+H-H2O]+	422.223240	178.8
[M+HCOO]-	484.224181	198.6
[M+CH3COO]-	498.239831	197.4
[M+Na-2H]-	460.200646	202.5
[M]+	439.22543142	193.0
[M]-	439.22652858	193.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.233256

193.1

[M+Na]+

462.215198

192.4

[M-H]-

438.218704

193.6

[M+NH4]+

457.259803

207.4

[M+K]+

478.189138

187.0

[M+H-H2O]+

422.223240

178.8

[M+HCOO]-

484.224181

198.6

[M+CH3COO]-

498.239831

197.4

[M+Na-2H]-

460.200646

202.5

[M]+

439.22543142

193.0

[M]-

439.22652858

193.0

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

Chembl389504

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe