PubChemLite - Atopaxar (C29H38FN3O5)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C(=C2C(=C1)CN(C2=N)CC(=O)C3=CC(=C(C(=C3)N4CCOCC4)OC)C(C)(C)C)F)OCC

InChI

InChI=1S/C29H38FN3O5/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32/h13-15,31H,7-12,16-17H2,1-6H3

InChIKey

QWKAUGRRIXBIPO-UHFFFAOYSA-N

Compound name

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone

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]+	528.28682	233.9
[M+Na]+	550.26876	243.0
[M+NH4]+	545.31336	236.8
[M+K]+	566.24270	239.7
[M-H]-	526.27226	236.8
[M+Na-2H]-	548.25421	234.5
[M]+	527.27899	235.7
[M]-	527.28009	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.28682

233.9

[M+Na]+

550.26876

243.0

[M+NH4]+

545.31336

236.8

[M+K]+

566.24270

239.7

[M-H]-

526.27226

236.8

[M+Na-2H]-

548.25421

234.5

[M]+

527.27899

235.7

[M]-

527.28009

235.7

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

Atopaxar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe