PubChemLite - Chembl200241 (C26H25N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)N=C2C(=CC3=C(O2)C(=NC=C3CO)C)C(=O)NC4=CC=CC=C4C)C

InChI

InChI=1S/C26H25N3O3/c1-15-9-10-20(11-17(15)3)28-26-22(25(31)29-23-8-6-5-7-16(23)2)12-21-19(14-30)13-27-18(4)24(21)32-26/h5-13,30H,14H2,1-4H3,(H,29,31)

InChIKey

RCLIGAVIOYDCKR-UHFFFAOYSA-N

Compound name

2-(3,4-dimethylphenyl)imino-5-(hydroxymethyl)-8-methyl-N-(2-methylphenyl)pyrano[2,3-c]pyridine-3-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]+	428.19688	210.0
[M+Na]+	450.17882	218.5
[M-H]-	426.18232	220.6
[M+NH4]+	445.22342	217.7
[M+K]+	466.15276	213.4
[M+H-H2O]+	410.18686	198.2
[M+HCOO]-	472.18780	230.4
[M+CH3COO]-	486.20345	219.2
[M+Na-2H]-	448.16427	212.2
[M]+	427.18905	213.6
[M]-	427.19015	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.19688

210.0

[M+Na]+

450.17882

218.5

[M-H]-

426.18232

220.6

[M+NH4]+

445.22342

217.7

[M+K]+

466.15276

213.4

[M+H-H2O]+

410.18686

198.2

[M+HCOO]-

472.18780

230.4

[M+CH3COO]-

486.20345

219.2

[M+Na-2H]-

448.16427

212.2

[M]+

427.18905

213.6

[M]-

427.19015

213.6

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

Chembl200241

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe