PubChemLite - Chembl200691 (C29H23N3O4)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(C2=C1OC(=NC3=CC=C(C=C3)OC4=CC=CC=C4)C(=C2)C(=O)NC5=CC=CC=C5)CO

InChI

InChI=1S/C29H23N3O4/c1-19-27-25(20(18-33)17-30-19)16-26(28(34)31-21-8-4-2-5-9-21)29(36-27)32-22-12-14-24(15-13-22)35-23-10-6-3-7-11-23/h2-17,33H,18H2,1H3,(H,31,34)

InChIKey

GSCIBKZIVJJIKK-UHFFFAOYSA-N

Compound name

5-(hydroxymethyl)-8-methyl-2-(4-phenoxyphenyl)imino-N-phenylpyrano[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]+	478.17613	217.6
[M+Na]+	500.15807	223.6
[M-H]-	476.16157	230.1
[M+NH4]+	495.20267	221.6
[M+K]+	516.13201	218.5
[M+H-H2O]+	460.16611	203.7
[M+HCOO]-	522.16705	237.9
[M+CH3COO]-	536.18270	225.3
[M+Na-2H]-	498.14352	222.3
[M]+	477.16830	219.6
[M]-	477.16940	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.17613

217.6

[M+Na]+

500.15807

223.6

[M-H]-

476.16157

230.1

[M+NH4]+

495.20267

221.6

[M+K]+

516.13201

218.5

[M+H-H2O]+

460.16611

203.7

[M+HCOO]-

522.16705

237.9

[M+CH3COO]-

536.18270

225.3

[M+Na-2H]-

498.14352

222.3

[M]+

477.16830

219.6

[M]-

477.16940

219.6

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

Chembl200691

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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