PubChemLite - Chembl371942 (C26H25N3O5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)NC(=O)C2=CC3=C(C(=NC=C3CO)C)OC2=NC4=C(C=C(C=C4)OC)OC

InChI

InChI=1S/C26H25N3O5/c1-15-6-5-7-18(10-15)28-25(31)21-12-20-17(14-30)13-27-16(2)24(20)34-26(21)29-22-9-8-19(32-3)11-23(22)33-4/h5-13,30H,14H2,1-4H3,(H,28,31)

InChIKey

KVZQNTJQKLLIQT-UHFFFAOYSA-N

Compound name

2-(2,4-dimethoxyphenyl)imino-5-(hydroxymethyl)-8-methyl-N-(3-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]+	460.18668	215.2
[M+Na]+	482.16862	223.0
[M-H]-	458.17212	225.8
[M+NH4]+	477.21322	221.2
[M+K]+	498.14256	219.7
[M+H-H2O]+	442.17666	202.8
[M+HCOO]-	504.17760	235.8
[M+CH3COO]-	518.19325	242.2
[M+Na-2H]-	480.15407	217.7
[M]+	459.17885	221.4
[M]-	459.17995	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.18668

215.2

[M+Na]+

482.16862

223.0

[M-H]-

458.17212

225.8

[M+NH4]+

477.21322

221.2

[M+K]+

498.14256

219.7

[M+H-H2O]+

442.17666

202.8

[M+HCOO]-

504.17760

235.8

[M+CH3COO]-

518.19325

242.2

[M+Na-2H]-

480.15407

217.7

[M]+

459.17885

221.4

[M]-

459.17995

221.4

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

Chembl371942

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe