PubChemLite - Chembl199417 (C26H23N3O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC=C(C=C1)N=C2C(=CC3=C(O2)C(=NC=C3CO)C)C(=O)NC4=CC=CC=C4

InChI

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

InChIKey

CUHHRSIVXUZHPG-UHFFFAOYSA-N

Compound name

ethyl 4-[[5-(hydroxymethyl)-8-methyl-3-(phenylcarbamoyl)pyrano[2,3-c]pyridin-2-ylidene]amino]benzoate

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	212.2
[M+Na]+	480.15298	218.3
[M-H]-	456.15648	222.2
[M+NH4]+	475.19758	217.7
[M+K]+	496.12692	214.8
[M+H-H2O]+	440.16102	199.9
[M+HCOO]-	502.16196	232.2
[M+CH3COO]-	516.17761	239.2
[M+Na-2H]-	478.13843	215.3
[M]+	457.16321	216.3
[M]-	457.16431	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.17104

212.2

[M+Na]+

480.15298

218.3

[M-H]-

456.15648

222.2

[M+NH4]+

475.19758

217.7

[M+K]+

496.12692

214.8

[M+H-H2O]+

440.16102

199.9

[M+HCOO]-

502.16196

232.2

[M+CH3COO]-

516.17761

239.2

[M+Na-2H]-

478.13843

215.3

[M]+

457.16321

216.3

[M]-

457.16431

216.3

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

Chembl199417

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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