PubChemLite - Chembl200516 (C26H24N4O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H24N4O6/c1-14-23-21(16(13-31)12-28-14)11-22(25(33)29-18-8-19(34-2)10-20(9-18)35-3)26(36-23)30-17-6-4-15(5-7-17)24(27)32/h4-12,31H,13H2,1-3H3,(H2,27,32)(H,29,33)

InChIKey

GXCOLIXQPNXNFU-UHFFFAOYSA-N

Compound name

2-(4-carbamoylphenyl)imino-N-(3,5-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]+	489.17688	220.3
[M+Na]+	511.15882	226.7
[M-H]-	487.16232	230.4
[M+NH4]+	506.20342	224.2
[M+K]+	527.13276	224.4
[M+H-H2O]+	471.16686	207.7
[M+HCOO]-	533.16780	240.5
[M+CH3COO]-	547.18345	250.1
[M+Na-2H]-	509.14427	221.8
[M]+	488.16905	225.1
[M]-	488.17015	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.17688

220.3

[M+Na]+

511.15882

226.7

[M-H]-

487.16232

230.4

[M+NH4]+

506.20342

224.2

[M+K]+

527.13276

224.4

[M+H-H2O]+

471.16686

207.7

[M+HCOO]-

533.16780

240.5

[M+CH3COO]-

547.18345

250.1

[M+Na-2H]-

509.14427

221.8

[M]+

488.16905

225.1

[M]-

488.17015

225.1

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

Chembl200516

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe