PubChemLite - Ono-1301 (C26H24N2O4)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C=CC=C2OCC(=O)O)C(=C1)CCO/N=C(\C3=CC=CC=C3)/C4=CN=CC=C4

InChI

InChI=1S/C26H24N2O4/c29-25(30)18-31-24-13-5-11-22-19(9-4-12-23(22)24)14-16-32-28-26(20-7-2-1-3-8-20)21-10-6-15-27-17-21/h1-3,5-11,13,15,17H,4,12,14,16,18H2,(H,29,30)/b28-26+

InChIKey

WBBLIRPKRKYMTD-BYCLXTJYSA-N

Compound name

2-[[5-[2-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid

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]+	429.18088	204.4
[M+Na]+	451.16282	218.5
[M+NH4]+	446.20742	210.9
[M+K]+	467.13676	209.7
[M-H]-	427.16632	210.6
[M+Na-2H]-	449.14827	213.6
[M]+	428.17305	208.1
[M]-	428.17415	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.18088

204.4

[M+Na]+

451.16282

218.5

[M+NH4]+

446.20742

210.9

[M+K]+

467.13676

209.7

[M-H]-

427.16632

210.6

[M+Na-2H]-

449.14827

213.6

[M]+

428.17305

208.1

[M]-

428.17415

208.1

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

Ono-1301

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe