PubChemLite - Vs-4718 (C25H26F3N5O3)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC=CC=C1NC2=CC(=NC=C2C(F)(F)F)NC3=C(C=C(C=C3)N4CCOCC4)OC

InChI

InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32)

InChIKey

IGUBBWJDMLCRIK-UHFFFAOYSA-N

Compound name

2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyridin-4-yl]amino]-N-methylbenzamide

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]+	502.20604	220.8
[M+Na]+	524.18798	224.3
[M-H]-	500.19148	226.7
[M+NH4]+	519.23258	221.5
[M+K]+	540.16192	219.2
[M+H-H2O]+	484.19602	204.9
[M+HCOO]-	546.19696	233.6
[M+CH3COO]-	560.21261	248.2
[M+Na-2H]-	522.17343	222.0
[M]+	501.19821	214.8
[M]-	501.19931	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.20604

220.8

[M+Na]+

524.18798

224.3

[M-H]-

500.19148

226.7

[M+NH4]+

519.23258

221.5

[M+K]+

540.16192

219.2

[M+H-H2O]+

484.19602

204.9

[M+HCOO]-

546.19696

233.6

[M+CH3COO]-

560.21261

248.2

[M+Na-2H]-

522.17343

222.0

[M]+

501.19821

214.8

[M]-

501.19931

214.8

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

Vs-4718

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe