PubChemLite - Chembl201373 (C26H23N3O5)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)NC(=O)C2=CC3=C(C(=NC=C3CO)C)OC2=NC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C26H23N3O5/c1-3-16-4-6-18(7-5-16)28-25(31)21-11-20-17(13-30)12-27-15(2)24(20)34-26(21)29-19-8-9-22-23(10-19)33-14-32-22/h4-12,30H,3,13-14H2,1-2H3,(H,28,31)

InChIKey

LONJPBCGMKFJNB-UHFFFAOYSA-N

Compound name

2-(1,3-benzodioxol-5-ylimino)-N-(4-ethylphenyl)-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]+	458.17104	213.5
[M+Na]+	480.15298	221.2
[M-H]-	456.15648	226.2
[M+NH4]+	475.19758	219.5
[M+K]+	496.12692	219.2
[M+H-H2O]+	440.16102	203.0
[M+HCOO]-	502.16196	231.3
[M+CH3COO]-	516.17761	222.5
[M+Na-2H]-	478.13843	216.4
[M]+	457.16321	218.9
[M]-	457.16431	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.17104

213.5

[M+Na]+

480.15298

221.2

[M-H]-

456.15648

226.2

[M+NH4]+

475.19758

219.5

[M+K]+

496.12692

219.2

[M+H-H2O]+

440.16102

203.0

[M+HCOO]-

502.16196

231.3

[M+CH3COO]-

516.17761

222.5

[M+Na-2H]-

478.13843

216.4

[M]+

457.16321

218.9

[M]-

457.16431

218.9

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

Chembl201373

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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