PubChemLite - Schembl19779870 (C25H24N4O5)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C(C1=O)C(=O)NC2=CC=CC(=C2C#N)C3=CC4=C(C=C3)OCCO4)CNCCO

InChI

InChI=1S/C25H24N4O5/c1-29-15-16(14-27-7-8-30)11-19(25(29)32)24(31)28-21-4-2-3-18(20(21)13-26)17-5-6-22-23(12-17)34-10-9-33-22/h2-6,11-12,15,27,30H,7-10,14H2,1H3,(H,28,31)

InChIKey

CAWQORGXRONNAU-UHFFFAOYSA-N

Compound name

N-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-5-[(2-hydroxyethylamino)methyl]-1-methyl-2-oxopyridine-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]+	461.18196	218.3
[M+Na]+	483.16390	230.5
[M+NH4]+	478.20850	219.5
[M+K]+	499.13784	220.5
[M-H]-	459.16740	218.1
[M+Na-2H]-	481.14935	219.8
[M]+	460.17413	219.1
[M]-	460.17523	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.18196

218.3

[M+Na]+

483.16390

230.5

[M+NH4]+

478.20850

219.5

[M+K]+

499.13784

220.5

[M-H]-

459.16740

218.1

[M+Na-2H]-

481.14935

219.8

[M]+

460.17413

219.1

[M]-

460.17523

219.1

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

Schembl19779870

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe