PubChemLite - Chembl196906 (C25H21Cl2N3O5)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(C2=C1OC(=NC3=CC(=C(C=C3)Cl)Cl)C(=C2)C(=O)NC4=C(C=C(C=C4)OC)OC)CO

InChI

InChI=1S/C25H21Cl2N3O5/c1-13-23-17(14(12-31)11-28-13)10-18(25(35-23)29-15-4-6-19(26)20(27)8-15)24(32)30-21-7-5-16(33-2)9-22(21)34-3/h4-11,31H,12H2,1-3H3,(H,30,32)

InChIKey

MCQHZNPLIDMSNS-UHFFFAOYSA-N

Compound name

2-(3,4-dichlorophenyl)imino-N-(2,4-dimethoxyphenyl)-5-(hydroxymethyl)-8-methylpyrano[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]+	514.09308	222.3
[M+Na]+	536.07502	232.5
[M-H]-	512.07852	232.4
[M+NH4]+	531.11962	228.2
[M+K]+	552.04896	227.7
[M+H-H2O]+	496.08306	211.8
[M+HCOO]-	558.08400	233.9
[M+CH3COO]-	572.09965	247.3
[M+Na-2H]-	534.06047	223.6
[M]+	513.08525	233.1
[M]-	513.08635	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.09308

222.3

[M+Na]+

536.07502

232.5

[M-H]-

512.07852

232.4

[M+NH4]+

531.11962

228.2

[M+K]+

552.04896

227.7

[M+H-H2O]+

496.08306

211.8

[M+HCOO]-

558.08400

233.9

[M+CH3COO]-

572.09965

247.3

[M+Na-2H]-

534.06047

223.6

[M]+

513.08525

233.1

[M]-

513.08635

233.1

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

Chembl196906

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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